2-cyano-1-[5-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]-1-methylguanidine

C15H26N8OS — CID 57076276

IUPAC2-cyano-1-[5-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]-1-methylguanidine
SMILESCOCC/N=C(\N)Nc1nc(CCCCCN(C)/C(N)=N/C#N)cs1
InChIInChI=1S/C15H26N8OS/c1-23(14(18)20-11-16)8-5-3-4-6-12-10-25-15(21-12)22-13(17)19-7-9-24-2/h10H,3-9H2,1-2H3,(H2,18,20)(H3,17,19,21,22)
InChIKeyLIOUWCKCOONPLA-UHFFFAOYSA-N
MW366.50 g/mol
LogP0.96
Rot. Bonds10

About 2-cyano-1-[5-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]-1-methylguanidine

2-cyano-1-[5-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]-1-methylguanidine (PubChem CID 57076276) has the molecular formula C15H26N8OS and a molecular weight of 366.50 g/mol. Its IUPAC name is 2-cyano-1-[5-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]-1-methylguanidine.

Molecular Properties

Compound Name2-cyano-1-[5-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]-1-methylguanidine
PubChem CID57076276
Molecular FormulaC15H26N8OS
Molecular Weight366.50 g/mol
Exact Mass366.20
IUPAC Name2-cyano-1-[5-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]-1-methylguanidine
SMILESCOCC/N=C(\N)Nc1nc(CCCCCN(C)/C(N)=N/C#N)cs1
InChIInChI=1S/C15H26N8OS/c1-23(14(18)20-11-16)8-5-3-4-6-12-10-25-15(21-12)22-13(17)19-7-9-24-2/h10H,3-9H2,1-2H3,(H2,18,20)(H3,17,19,21,22)
InChIKeyLIOUWCKCOONPLA-UHFFFAOYSA-N
XLogP0.96
TPSA137.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 50.96
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-[5-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]-1-methylguanidine?
The IUPAC name of 2-cyano-1-[5-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]-1-methylguanidine (CID 57076276) is 2-cyano-1-[5-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]-1-methylguanidine.
What is the SMILES notation for 2-cyano-1-[5-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]-1-methylguanidine?
The canonical SMILES for 2-cyano-1-[5-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]-1-methylguanidine is COCC/N=C(\N)Nc1nc(CCCCCN(C)/C(N)=N/C#N)cs1.
What is the InChIKey of 2-cyano-1-[5-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]-1-methylguanidine?
The InChIKey is LIOUWCKCOONPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N8OS/c1-23(14(18)20-11-16)8-5-3-4-6-12-10-25-15(21-12)22-13(17)19-7-9-24-2/h10H,3-9H2,1-2H3,(H2,18,20)(H3,17,19,21,22).
What are the key properties of 2-cyano-1-[5-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]-1-methylguanidine?
2-cyano-1-[5-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]-1-methylguanidine has a molecular weight of 366.50 g/mol, XLogP of 0.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-[5-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]pentyl]-1-methylguanidine is sourced from PubChem (CID 57076276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).