2-cyano-1-methyl-1-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine

C14H24N8S2 — CID 57039979

IUPAC2-cyano-1-methyl-1-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine
SMILESCSCC/N=C(\N)Nc1nc(CCCCN(C)/C(N)=N/C#N)cs1
InChIInChI=1S/C14H24N8S2/c1-22(13(17)19-10-15)7-4-3-5-11-9-24-14(20-11)21-12(16)18-6-8-23-2/h9H,3-8H2,1-2H3,(H2,17,19)(H3,16,18,20,21)
InChIKeyYDUVVTWVXAVQHP-UHFFFAOYSA-N
MW368.54 g/mol
LogP1.28
Rot. Bonds9

About 2-cyano-1-methyl-1-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine

2-cyano-1-methyl-1-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine (PubChem CID 57039979) has the molecular formula C14H24N8S2 and a molecular weight of 368.54 g/mol. Its IUPAC name is 2-cyano-1-methyl-1-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine.

Molecular Properties

Compound Name2-cyano-1-methyl-1-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine
PubChem CID57039979
Molecular FormulaC14H24N8S2
Molecular Weight368.54 g/mol
Exact Mass368.16
IUPAC Name2-cyano-1-methyl-1-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine
SMILESCSCC/N=C(\N)Nc1nc(CCCCN(C)/C(N)=N/C#N)cs1
InChIInChI=1S/C14H24N8S2/c1-22(13(17)19-10-15)7-4-3-5-11-9-24-14(20-11)21-12(16)18-6-8-23-2/h9H,3-8H2,1-2H3,(H2,17,19)(H3,16,18,20,21)
InChIKeyYDUVVTWVXAVQHP-UHFFFAOYSA-N
XLogP1.28
TPSA128.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-cyano-1-methyl-1-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine?
The IUPAC name of 2-cyano-1-methyl-1-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine (CID 57039979) is 2-cyano-1-methyl-1-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine.
What is the SMILES notation for 2-cyano-1-methyl-1-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine?
The canonical SMILES for 2-cyano-1-methyl-1-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine is CSCC/N=C(\N)Nc1nc(CCCCN(C)/C(N)=N/C#N)cs1.
What is the InChIKey of 2-cyano-1-methyl-1-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine?
The InChIKey is YDUVVTWVXAVQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N8S2/c1-22(13(17)19-10-15)7-4-3-5-11-9-24-14(20-11)21-12(16)18-6-8-23-2/h9H,3-8H2,1-2H3,(H2,17,19)(H3,16,18,20,21).
What are the key properties of 2-cyano-1-methyl-1-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine?
2-cyano-1-methyl-1-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine has a molecular weight of 368.54 g/mol, XLogP of 1.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-methyl-1-[4-[2-[[N'-(2-methylsulfanylethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]butyl]guanidine is sourced from PubChem (CID 57039979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).