Chemical Components in the PDB

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TOU : Summary

Code

TOU

One-letter code

X

Molecule name

THIOUREA

Systematic names

ProgramVersionName
ACDLabs 10.04 thiourea
OpenEye OEToolkits 1.5.0 thiourea

Formula

C H4 N2 S

Formal charge

0

Molecular weight

76.121 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 S=C(N)N
SMILES CACTVS 3.341 NC(N)=S
SMILES OpenEye OEToolkits 1.5.0 C(=S)(N)N
Canonical SMILES CACTVS 3.341 NC(N)=S
Canonical SMILES OpenEye OEToolkits 1.5.0 C(=S)(N)N

IUPAC InChI

InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)

IUPAC InChI key

UMGDCJDMYOKAJW-UHFFFAOYSA-N
TOU

wwPDB Information

Atom count

8 (4 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-11-23

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned