(4,6-dimethyl-2-pentylsulfanyl-3-pyridinyl)methanamine

C13H22N2S — CID 107751975

IUPAC(4,6-dimethyl-2-pentylsulfanyl-3-pyridinyl)methanamine
SMILESCCCCCSc1nc(C)cc(C)c1CN
InChIInChI=1S/C13H22N2S/c1-4-5-6-7-16-13-12(9-14)10(2)8-11(3)15-13/h8H,4-7,9,14H2,1-3H3
InChIKeyBWKNSCJQRYIRMM-UHFFFAOYSA-N
MW238.40 g/mol
LogP3.44
Rot. Bonds6

About (4,6-dimethyl-2-pentylsulfanyl-3-pyridinyl)methanamine

(4,6-dimethyl-2-pentylsulfanyl-3-pyridinyl)methanamine (PubChem CID 107751975) has the molecular formula C13H22N2S and a molecular weight of 238.40 g/mol. Its IUPAC name is (4,6-dimethyl-2-pentylsulfanyl-3-pyridinyl)methanamine.

Molecular Properties

Compound Name(4,6-dimethyl-2-pentylsulfanyl-3-pyridinyl)methanamine
PubChem CID107751975
Molecular FormulaC13H22N2S
Molecular Weight238.40 g/mol
Exact Mass238.15
IUPAC Name(4,6-dimethyl-2-pentylsulfanyl-3-pyridinyl)methanamine
SMILESCCCCCSc1nc(C)cc(C)c1CN
InChIInChI=1S/C13H22N2S/c1-4-5-6-7-16-13-12(9-14)10(2)8-11(3)15-13/h8H,4-7,9,14H2,1-3H3
InChIKeyBWKNSCJQRYIRMM-UHFFFAOYSA-N
XLogP3.44
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4,6-dimethyl-2-pentylsulfanyl-3-pyridinyl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethyl-2-pentylsulfanyl-3-pyridinyl)methanamine?
The IUPAC name of (4,6-dimethyl-2-pentylsulfanyl-3-pyridinyl)methanamine (CID 107751975) is (4,6-dimethyl-2-pentylsulfanyl-3-pyridinyl)methanamine.
What is the SMILES notation for (4,6-dimethyl-2-pentylsulfanyl-3-pyridinyl)methanamine?
The canonical SMILES for (4,6-dimethyl-2-pentylsulfanyl-3-pyridinyl)methanamine is CCCCCSc1nc(C)cc(C)c1CN.
What is the InChIKey of (4,6-dimethyl-2-pentylsulfanyl-3-pyridinyl)methanamine?
The InChIKey is BWKNSCJQRYIRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S/c1-4-5-6-7-16-13-12(9-14)10(2)8-11(3)15-13/h8H,4-7,9,14H2,1-3H3.
What are the key properties of (4,6-dimethyl-2-pentylsulfanyl-3-pyridinyl)methanamine?
(4,6-dimethyl-2-pentylsulfanyl-3-pyridinyl)methanamine has a molecular weight of 238.40 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethyl-2-pentylsulfanyl-3-pyridinyl)methanamine is sourced from PubChem (CID 107751975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).