[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methylurea

C12H14N6OS — CID 19439678

IUPAC[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methylurea
SMILESNC(=O)NCc1cccc(-c2csc(N=C(N)N)n2)c1
InChIInChI=1S/C12H14N6OS/c13-10(14)18-12-17-9(6-20-12)8-3-1-2-7(4-8)5-16-11(15)19/h1-4,6H,5H2,(H3,15,16,19)(H4,13,14,17,18)
InChIKeyHBHLCCOONOCOOP-UHFFFAOYSA-N
MW290.35 g/mol
LogP0.88
Rot. Bonds4

About [3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methylurea

[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methylurea (PubChem CID 19439678) has the molecular formula C12H14N6OS and a molecular weight of 290.35 g/mol. Its IUPAC name is [3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methylurea.

Molecular Properties

Compound Name[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methylurea
PubChem CID19439678
Molecular FormulaC12H14N6OS
Molecular Weight290.35 g/mol
Exact Mass290.09
IUPAC Name[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methylurea
SMILESNC(=O)NCc1cccc(-c2csc(N=C(N)N)n2)c1
InChIInChI=1S/C12H14N6OS/c13-10(14)18-12-17-9(6-20-12)8-3-1-2-7(4-8)5-16-11(15)19/h1-4,6H,5H2,(H3,15,16,19)(H4,13,14,17,18)
InChIKeyHBHLCCOONOCOOP-UHFFFAOYSA-N
XLogP0.88
TPSA132.41 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate
CID 19439677
[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methylurea;dihydrochloride
CID 18953932
2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]guanidine;hydrobromide
CID 18322948
N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 10661107
N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-pyridinyl]methyl]acetamide;dihydrochloride
CID 18953876
2-[4-[3-(cyanoamino)phenyl]-1,3-thiazol-2-yl]guanidine
CID 20552227
N'-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methanimidamide
CID 88671972
2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)guanidine;hydrochloride
CID 24854754
N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2,2,2-trifluoroacetamide
CID 10382866
2-[4-[2-(hydroxymethyl)-4-pyridinyl]-1,3-thiazol-2-yl]guanidine
CID 10264073
2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]guanidine;hydrobromide
CID 24854875
6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyridine-2-carboxamide;hydrochloride
CID 18953863

Frequently Asked Questions

What is the IUPAC name of [3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methylurea?
The IUPAC name of [3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methylurea (CID 19439678) is [3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methylurea.
What is the SMILES notation for [3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methylurea?
The canonical SMILES for [3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methylurea is NC(=O)NCc1cccc(-c2csc(N=C(N)N)n2)c1.
What is the InChIKey of [3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methylurea?
The InChIKey is HBHLCCOONOCOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6OS/c13-10(14)18-12-17-9(6-20-12)8-3-1-2-7(4-8)5-16-11(15)19/h1-4,6H,5H2,(H3,15,16,19)(H4,13,14,17,18).
What are the key properties of [3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methylurea?
[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methylurea has a molecular weight of 290.35 g/mol, XLogP of 0.88, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methylurea is sourced from PubChem (CID 19439678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).