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

3-[methyl(pentan-2-yl)amino]benzenecarbothioamide
CID 107895714
2-[2-(dimethylamino)ethyl-methylamino]pyridine-4-carbothioamide
CID 63695419
2-pentan-2-yloxypyridine-4-carbothioamide
CID 102981810
2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]pyridine-4-carbothioamide
CID 55009052
2-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-4-carbothioamide
CID 54998776
2-[ethyl(2-hydroxyethyl)amino]pyridine-4-carbothioamide
CID 60981724
ethyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate
CID 55007460
2-[(4-carbamothioyl-2-pyridinyl)-methylamino]-N,N-diethylacetamide
CID 61452633
2-[(4-carbamothioyl-2-pyridinyl)-(2-methylpropyl)amino]acetamide
CID 55003708
3-N-methyl-3-N-(4-methyl-2-pyridinyl)butane-1,3-diamine
CID 63225571
methyl 2-[(4-carbamothioyl-2-pyridinyl)-propan-2-ylamino]acetate
CID 55007044
2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide
CID 61449400

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).