2-[4-[3-(cyanoamino)phenyl]-1,3-thiazol-2-yl]guanidine

C11H10N6S — CID 20552227

IUPAC2-[4-[3-(cyanoamino)phenyl]-1,3-thiazol-2-yl]guanidine
SMILESN#CNc1cccc(-c2csc(N=C(N)N)n2)c1
InChIInChI=1S/C11H10N6S/c12-6-15-8-3-1-2-7(4-8)9-5-18-11(16-9)17-10(13)14/h1-5,15H,(H4,13,14,16,17)
InChIKeyKANQAODGAQMTII-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.61
Rot. Bonds3

About 2-[4-[3-(cyanoamino)phenyl]-1,3-thiazol-2-yl]guanidine

2-[4-[3-(cyanoamino)phenyl]-1,3-thiazol-2-yl]guanidine (PubChem CID 20552227) has the molecular formula C11H10N6S and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-[4-[3-(cyanoamino)phenyl]-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[3-(cyanoamino)phenyl]-1,3-thiazol-2-yl]guanidine
PubChem CID20552227
Molecular FormulaC11H10N6S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name2-[4-[3-(cyanoamino)phenyl]-1,3-thiazol-2-yl]guanidine
SMILESN#CNc1cccc(-c2csc(N=C(N)N)n2)c1
InChIInChI=1S/C11H10N6S/c12-6-15-8-3-1-2-7(4-8)9-5-18-11(16-9)17-10(13)14/h1-5,15H,(H4,13,14,16,17)
InChIKeyKANQAODGAQMTII-UHFFFAOYSA-N
XLogP1.61
TPSA113.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]guanidine;hydrobromide
CID 18322948
N'-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methanimidamide
CID 88671972
[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methylurea
CID 19439678
2-(4-naphthalen-2-yl-1,3-thiazol-2-yl)guanidine;hydrochloride
CID 24854754
methyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate
CID 19439677
2-cyano-1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxyethyl)guanidine
CID 57169027
2-[4-(furan-2-yl)-1,3-thiazol-2-yl]guanidine
CID 13387169
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]guanidine;hydrochloride
CID 24854747
2-[4-(3,5-difluorophenyl)-1,3-thiazol-2-yl]guanidine;hydrochloride
CID 142693097
2-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]guanidine
CID 24938739
2-[4-(6-amino-2-pyridinyl)-1,3-thiazol-2-yl]guanidine;dihydrochloride
CID 18953872
2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]guanidine
CID 87544723

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(cyanoamino)phenyl]-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-[3-(cyanoamino)phenyl]-1,3-thiazol-2-yl]guanidine (CID 20552227) is 2-[4-[3-(cyanoamino)phenyl]-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-[3-(cyanoamino)phenyl]-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-[3-(cyanoamino)phenyl]-1,3-thiazol-2-yl]guanidine is N#CNc1cccc(-c2csc(N=C(N)N)n2)c1.
What is the InChIKey of 2-[4-[3-(cyanoamino)phenyl]-1,3-thiazol-2-yl]guanidine?
The InChIKey is KANQAODGAQMTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N6S/c12-6-15-8-3-1-2-7(4-8)9-5-18-11(16-9)17-10(13)14/h1-5,15H,(H4,13,14,16,17).
What are the key properties of 2-[4-[3-(cyanoamino)phenyl]-1,3-thiazol-2-yl]guanidine?
2-[4-[3-(cyanoamino)phenyl]-1,3-thiazol-2-yl]guanidine has a molecular weight of 258.31 g/mol, XLogP of 1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(cyanoamino)phenyl]-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 20552227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).