2-cyano-1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxyethyl)guanidine

C15H18N8OS — CID 57169027

IUPAC2-cyano-1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxyethyl)guanidine
SMILESCOCCN(/C(N)=N/C#N)c1cccc(-c2csc(N=C(N)N)n2)c1
InChIInChI=1S/C15H18N8OS/c1-24-6-5-23(14(19)20-9-16)11-4-2-3-10(7-11)12-8-25-15(21-12)22-13(17)18/h2-4,7-8H,5-6H2,1H3,(H2,19,20)(H4,17,18,21,22)
InChIKeyPIXLAEGKPBTMCC-UHFFFAOYSA-N
MW358.43 g/mol
LogP0.96
Rot. Bonds6

About 2-cyano-1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxyethyl)guanidine

2-cyano-1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxyethyl)guanidine (PubChem CID 57169027) has the molecular formula C15H18N8OS and a molecular weight of 358.43 g/mol. Its IUPAC name is 2-cyano-1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxyethyl)guanidine.

Molecular Properties

Compound Name2-cyano-1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxyethyl)guanidine
PubChem CID57169027
Molecular FormulaC15H18N8OS
Molecular Weight358.43 g/mol
Exact Mass358.13
IUPAC Name2-cyano-1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxyethyl)guanidine
SMILESCOCCN(/C(N)=N/C#N)c1cccc(-c2csc(N=C(N)N)n2)c1
InChIInChI=1S/C15H18N8OS/c1-24-6-5-23(14(19)20-9-16)11-4-2-3-10(7-11)12-8-25-15(21-12)22-13(17)18/h2-4,7-8H,5-6H2,1H3,(H2,19,20)(H4,17,18,21,22)
InChIKeyPIXLAEGKPBTMCC-UHFFFAOYSA-N
XLogP0.96
TPSA151.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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-(cyanoamino)phenyl]-1,3-thiazol-2-yl]guanidine
CID 20552227
2-[4-(3-aminophenyl)-1,3-thiazol-2-yl]guanidine;hydrobromide
CID 18322948
methyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate
CID 19439677
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
2-[4-[2-(hydroxymethyl)-4-pyridinyl]-1,3-thiazol-2-yl]guanidine
CID 10264073
2-cyano-1-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-1-ethylguanidine
CID 57203294
2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]guanidine;hydrobromide
CID 24854875
2-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]guanidine
CID 24938739
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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxyethyl)guanidine?
The IUPAC name of 2-cyano-1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxyethyl)guanidine (CID 57169027) is 2-cyano-1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxyethyl)guanidine.
What is the SMILES notation for 2-cyano-1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxyethyl)guanidine?
The canonical SMILES for 2-cyano-1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxyethyl)guanidine is COCCN(/C(N)=N/C#N)c1cccc(-c2csc(N=C(N)N)n2)c1.
What is the InChIKey of 2-cyano-1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxyethyl)guanidine?
The InChIKey is PIXLAEGKPBTMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N8OS/c1-24-6-5-23(14(19)20-9-16)11-4-2-3-10(7-11)12-8-25-15(21-12)22-13(17)18/h2-4,7-8H,5-6H2,1H3,(H2,19,20)(H4,17,18,21,22).
What are the key properties of 2-cyano-1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxyethyl)guanidine?
2-cyano-1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxyethyl)guanidine has a molecular weight of 358.43 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-1-(2-methoxyethyl)guanidine is sourced from PubChem (CID 57169027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).