2-(2-methylimidazol-1-yl)-N-(3-methylsulfanylpropyl)pyridin-3-amine

C13H18N4S — CID 54863468

IUPAC2-(2-methylimidazol-1-yl)-N-(3-methylsulfanylpropyl)pyridin-3-amine
SMILESCSCCCNc1cccnc1-n1ccnc1C
InChIInChI=1S/C13H18N4S/c1-11-14-8-9-17(11)13-12(5-3-6-16-13)15-7-4-10-18-2/h3,5-6,8-9,15H,4,7,10H2,1-2H3
InChIKeyRZKSMONWHCLZDN-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.74
Rot. Bonds6

About 2-(2-methylimidazol-1-yl)-N-(3-methylsulfanylpropyl)pyridin-3-amine

2-(2-methylimidazol-1-yl)-N-(3-methylsulfanylpropyl)pyridin-3-amine (PubChem CID 54863468) has the molecular formula C13H18N4S and a molecular weight of 262.38 g/mol. Its IUPAC name is 2-(2-methylimidazol-1-yl)-N-(3-methylsulfanylpropyl)pyridin-3-amine.

Molecular Properties

Compound Name2-(2-methylimidazol-1-yl)-N-(3-methylsulfanylpropyl)pyridin-3-amine
PubChem CID54863468
Molecular FormulaC13H18N4S
Molecular Weight262.38 g/mol
Exact Mass262.13
IUPAC Name2-(2-methylimidazol-1-yl)-N-(3-methylsulfanylpropyl)pyridin-3-amine
SMILESCSCCCNc1cccnc1-n1ccnc1C
InChIInChI=1S/C13H18N4S/c1-11-14-8-9-17(11)13-12(5-3-6-16-13)15-7-4-10-18-2/h3,5-6,8-9,15H,4,7,10H2,1-2H3
InChIKeyRZKSMONWHCLZDN-UHFFFAOYSA-N
XLogP2.74
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
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-(2-methylimidazol-1-yl)-N-(3-methylsulfanylpropyl)pyridin-3-amine?
The IUPAC name of 2-(2-methylimidazol-1-yl)-N-(3-methylsulfanylpropyl)pyridin-3-amine (CID 54863468) is 2-(2-methylimidazol-1-yl)-N-(3-methylsulfanylpropyl)pyridin-3-amine.
What is the SMILES notation for 2-(2-methylimidazol-1-yl)-N-(3-methylsulfanylpropyl)pyridin-3-amine?
The canonical SMILES for 2-(2-methylimidazol-1-yl)-N-(3-methylsulfanylpropyl)pyridin-3-amine is CSCCCNc1cccnc1-n1ccnc1C.
What is the InChIKey of 2-(2-methylimidazol-1-yl)-N-(3-methylsulfanylpropyl)pyridin-3-amine?
The InChIKey is RZKSMONWHCLZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S/c1-11-14-8-9-17(11)13-12(5-3-6-16-13)15-7-4-10-18-2/h3,5-6,8-9,15H,4,7,10H2,1-2H3.
What are the key properties of 2-(2-methylimidazol-1-yl)-N-(3-methylsulfanylpropyl)pyridin-3-amine?
2-(2-methylimidazol-1-yl)-N-(3-methylsulfanylpropyl)pyridin-3-amine has a molecular weight of 262.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylimidazol-1-yl)-N-(3-methylsulfanylpropyl)pyridin-3-amine is sourced from PubChem (CID 54863468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).