2-[methyl(pentan-2-yl)amino]pyridine-4-carbothioamide

C12H19N3S — CID 43572453

IUPAC2-[methyl(pentan-2-yl)amino]pyridine-4-carbothioamide
SMILESCCCC(C)N(C)c1cc(C(N)=S)ccn1
InChIInChI=1S/C12H19N3S/c1-4-5-9(2)15(3)11-8-10(12(13)16)6-7-14-11/h6-9H,4-5H2,1-3H3,(H2,13,16)
InChIKeyWHJAJXIOGUAPSP-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.34
Rot. Bonds5

About 2-[methyl(pentan-2-yl)amino]pyridine-4-carbothioamide

2-[methyl(pentan-2-yl)amino]pyridine-4-carbothioamide (PubChem CID 43572453) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-[methyl(pentan-2-yl)amino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-[methyl(pentan-2-yl)amino]pyridine-4-carbothioamide
PubChem CID43572453
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name2-[methyl(pentan-2-yl)amino]pyridine-4-carbothioamide
SMILESCCCC(C)N(C)c1cc(C(N)=S)ccn1
InChIInChI=1S/C12H19N3S/c1-4-5-9(2)15(3)11-8-10(12(13)16)6-7-14-11/h6-9H,4-5H2,1-3H3,(H2,13,16)
InChIKeyWHJAJXIOGUAPSP-UHFFFAOYSA-N
XLogP2.34
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tripelennamine
CID 5587
Tripelennamine Hydrochloride
CID 9066
2-Amino-4-methylpyridine
CID 1533
2-Amino-3-methylpyridine
CID 15347
2-Amino-5-methylpyridine
CID 15348
2-(Benzylamino)pyridine
CID 23362
2-Dimethylaminopyridine
CID 21885
2-Pyridinamine, 4-methyl-N-(phenylmethyl)-
CID 83053
Urea, 1-cyclohexyl-3-(2-pyridyl)-2-thio-
CID 721803
5-Iodo-4-methylpyridin-2-amine
CID 17750195
N-cyclohexyl-4-methylpyridin-2-amine
CID 2366458
N-(2-Methylphenyl)-N'-(2-pyridinyl)thiourea
CID 686648

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pentan-2-yl)amino]pyridine-4-carbothioamide?
The IUPAC name of 2-[methyl(pentan-2-yl)amino]pyridine-4-carbothioamide (CID 43572453) is 2-[methyl(pentan-2-yl)amino]pyridine-4-carbothioamide.
What is the SMILES notation for 2-[methyl(pentan-2-yl)amino]pyridine-4-carbothioamide?
The canonical SMILES for 2-[methyl(pentan-2-yl)amino]pyridine-4-carbothioamide is CCCC(C)N(C)c1cc(C(N)=S)ccn1.
What is the InChIKey of 2-[methyl(pentan-2-yl)amino]pyridine-4-carbothioamide?
The InChIKey is WHJAJXIOGUAPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-4-5-9(2)15(3)11-8-10(12(13)16)6-7-14-11/h6-9H,4-5H2,1-3H3,(H2,13,16).
What are the key properties of 2-[methyl(pentan-2-yl)amino]pyridine-4-carbothioamide?
2-[methyl(pentan-2-yl)amino]pyridine-4-carbothioamide has a molecular weight of 237.37 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(pentan-2-yl)amino]pyridine-4-carbothioamide is sourced from PubChem (CID 43572453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).