2-methyl-6-(3-phenylbutylamino)pyridine-4-carbothioamide

C17H21N3S — CID 114767627

IUPAC2-methyl-6-(3-phenylbutylamino)pyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(NCCC(C)c2ccccc2)n1
InChIInChI=1S/C17H21N3S/c1-12(14-6-4-3-5-7-14)8-9-19-16-11-15(17(18)21)10-13(2)20-16/h3-7,10-12H,8-9H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeyINWKHIBUSKLHHT-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.63
Rot. Bonds6

About 2-methyl-6-(3-phenylbutylamino)pyridine-4-carbothioamide

2-methyl-6-(3-phenylbutylamino)pyridine-4-carbothioamide (PubChem CID 114767627) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-methyl-6-(3-phenylbutylamino)pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-methyl-6-(3-phenylbutylamino)pyridine-4-carbothioamide
PubChem CID114767627
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name2-methyl-6-(3-phenylbutylamino)pyridine-4-carbothioamide
SMILESCc1cc(C(N)=S)cc(NCCC(C)c2ccccc2)n1
InChIInChI=1S/C17H21N3S/c1-12(14-6-4-3-5-7-14)8-9-19-16-11-15(17(18)21)10-13(2)20-16/h3-7,10-12H,8-9H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeyINWKHIBUSKLHHT-UHFFFAOYSA-N
XLogP3.63
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-[(4-propan-2-ylphenyl)methylamino]pyridine-4-carbothioamide
CID 114767533
2-methyl-6-[2-(2-methylpropoxy)ethylamino]pyridine-4-carbothioamide
CID 114768008
2-[2-(4-chlorophenyl)ethylamino]-6-methylpyridine-4-carbothioamide
CID 114767308
N-butan-2-yl-3-[(4-carbamothioyl-6-methyl-2-pyridinyl)amino]propanamide
CID 114767532
2-methyl-6-(propan-2-ylamino)pyridine-4-carbothioamide
CID 58503833
2-methyl-4-(3-phenylbutylamino)-1H-pyrimidin-6-one
CID 136956626
2-methyl-6-[1-(2-methylphenyl)ethylamino]pyridine-4-carbothioamide
CID 114767407
2-methyl-6-(2-methylbutan-2-ylamino)pyridine-4-carbothioamide
CID 114767006
6-[(4-carbamoyl-6-methyl-2-pyridinyl)amino]-4-methylhexanoic acid
CID 114765426
2,6-dimethyl-4-(2-phenylpropylamino)pyridine-3-carbothioamide
CID 104591581
2-[(3-fluorophenyl)methylamino]-6-methylpyridine-4-carbothioamide
CID 114767192
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-6-methylpyridine-4-carbothioamide
CID 114767786

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(3-phenylbutylamino)pyridine-4-carbothioamide?
The IUPAC name of 2-methyl-6-(3-phenylbutylamino)pyridine-4-carbothioamide (CID 114767627) is 2-methyl-6-(3-phenylbutylamino)pyridine-4-carbothioamide.
What is the SMILES notation for 2-methyl-6-(3-phenylbutylamino)pyridine-4-carbothioamide?
The canonical SMILES for 2-methyl-6-(3-phenylbutylamino)pyridine-4-carbothioamide is Cc1cc(C(N)=S)cc(NCCC(C)c2ccccc2)n1.
What is the InChIKey of 2-methyl-6-(3-phenylbutylamino)pyridine-4-carbothioamide?
The InChIKey is INWKHIBUSKLHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-12(14-6-4-3-5-7-14)8-9-19-16-11-15(17(18)21)10-13(2)20-16/h3-7,10-12H,8-9H2,1-2H3,(H2,18,21)(H,19,20).
What are the key properties of 2-methyl-6-(3-phenylbutylamino)pyridine-4-carbothioamide?
2-methyl-6-(3-phenylbutylamino)pyridine-4-carbothioamide has a molecular weight of 299.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(3-phenylbutylamino)pyridine-4-carbothioamide is sourced from PubChem (CID 114767627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).