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

C12H20N8S — CID 56989860

IUPAC2-cyano-1-methyl-1-[4-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]butyl]guanidine
SMILESC/N=C(\N)Nc1nc(CCCCN(C)/C(N)=N/C#N)cs1
InChIInChI=1S/C12H20N8S/c1-16-10(14)19-12-18-9(7-21-12)5-3-4-6-20(2)11(15)17-8-13/h7H,3-6H2,1-2H3,(H2,15,17)(H3,14,16,18,19)
InChIKeyOGJJGSFCGVLVQA-UHFFFAOYSA-N
MW308.42 g/mol
LogP0.55
Rot. Bonds6

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

2-cyano-1-methyl-1-[4-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]butyl]guanidine (PubChem CID 56989860) has the molecular formula C12H20N8S and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-cyano-1-methyl-1-[4-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]butyl]guanidine.

Molecular Properties

Compound Name2-cyano-1-methyl-1-[4-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]butyl]guanidine
PubChem CID56989860
Molecular FormulaC12H20N8S
Molecular Weight308.42 g/mol
Exact Mass308.15
IUPAC Name2-cyano-1-methyl-1-[4-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]butyl]guanidine
SMILESC/N=C(\N)Nc1nc(CCCCN(C)/C(N)=N/C#N)cs1
InChIInChI=1S/C12H20N8S/c1-16-10(14)19-12-18-9(7-21-12)5-3-4-6-20(2)11(15)17-8-13/h7H,3-6H2,1-2H3,(H2,15,17)(H3,14,16,18,19)
InChIKeyOGJJGSFCGVLVQA-UHFFFAOYSA-N
XLogP0.55
TPSA128.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]butyl]guanidine?
The IUPAC name of 2-cyano-1-methyl-1-[4-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]butyl]guanidine (CID 56989860) is 2-cyano-1-methyl-1-[4-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]butyl]guanidine.
What is the SMILES notation for 2-cyano-1-methyl-1-[4-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]butyl]guanidine?
The canonical SMILES for 2-cyano-1-methyl-1-[4-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]butyl]guanidine is C/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'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]butyl]guanidine?
The InChIKey is OGJJGSFCGVLVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N8S/c1-16-10(14)19-12-18-9(7-21-12)5-3-4-6-20(2)11(15)17-8-13/h7H,3-6H2,1-2H3,(H2,15,17)(H3,14,16,18,19).
What are the key properties of 2-cyano-1-methyl-1-[4-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]butyl]guanidine?
2-cyano-1-methyl-1-[4-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]butyl]guanidine has a molecular weight of 308.42 g/mol, XLogP of 0.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-methyl-1-[4-[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]butyl]guanidine is sourced from PubChem (CID 56989860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).