2-butylsulfanyl-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide

C15H20N4OS — CID 134164271

IUPAC2-butylsulfanyl-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide
SMILESCCCCSc1ncc(C(=O)N(C)c2cccnc2)n1C
InChIInChI=1S/C15H20N4OS/c1-4-5-9-21-15-17-11-13(19(15)3)14(20)18(2)12-7-6-8-16-10-12/h6-8,10-11H,4-5,9H2,1-3H3
InChIKeyLAJLBMSFLYSJAT-UHFFFAOYSA-N
MW304.42 g/mol
LogP2.98
Rot. Bonds6

About 2-butylsulfanyl-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide

2-butylsulfanyl-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide (PubChem CID 134164271) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-butylsulfanyl-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide.

Molecular Properties

Compound Name2-butylsulfanyl-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide
PubChem CID134164271
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name2-butylsulfanyl-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide
SMILESCCCCSc1ncc(C(=O)N(C)c2cccnc2)n1C
InChIInChI=1S/C15H20N4OS/c1-4-5-9-21-15-17-11-13(19(15)3)14(20)18(2)12-7-6-8-16-10-12/h6-8,10-11H,4-5,9H2,1-3H3
InChIKeyLAJLBMSFLYSJAT-UHFFFAOYSA-N
XLogP2.98
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide?
The IUPAC name of 2-butylsulfanyl-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide (CID 134164271) is 2-butylsulfanyl-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide.
What is the SMILES notation for 2-butylsulfanyl-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide?
The canonical SMILES for 2-butylsulfanyl-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide is CCCCSc1ncc(C(=O)N(C)c2cccnc2)n1C.
What is the InChIKey of 2-butylsulfanyl-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide?
The InChIKey is LAJLBMSFLYSJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-4-5-9-21-15-17-11-13(19(15)3)14(20)18(2)12-7-6-8-16-10-12/h6-8,10-11H,4-5,9H2,1-3H3.
What are the key properties of 2-butylsulfanyl-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide?
2-butylsulfanyl-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide has a molecular weight of 304.42 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N,3-dimethyl-N-pyridin-3-ylimidazole-4-carboxamide is sourced from PubChem (CID 134164271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).