2,6-dimethyl-4-(3-propan-2-ylanilino)pyridine-3-carbothioamide

C17H21N3S — CID 81061153

IUPAC2,6-dimethyl-4-(3-propan-2-ylanilino)pyridine-3-carbothioamide
SMILESCc1cc(Nc2cccc(C(C)C)c2)c(C(N)=S)c(C)n1
InChIInChI=1S/C17H21N3S/c1-10(2)13-6-5-7-14(9-13)20-15-8-11(3)19-12(4)16(15)17(18)21/h5-10H,1-4H3,(H2,18,21)(H,19,20)
InChIKeyHCPPTVXQSONDAM-UHFFFAOYSA-N
MW299.44 g/mol
LogP4.20
Rot. Bonds4

About 2,6-dimethyl-4-(3-propan-2-ylanilino)pyridine-3-carbothioamide

2,6-dimethyl-4-(3-propan-2-ylanilino)pyridine-3-carbothioamide (PubChem CID 81061153) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2,6-dimethyl-4-(3-propan-2-ylanilino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2,6-dimethyl-4-(3-propan-2-ylanilino)pyridine-3-carbothioamide
PubChem CID81061153
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name2,6-dimethyl-4-(3-propan-2-ylanilino)pyridine-3-carbothioamide
SMILESCc1cc(Nc2cccc(C(C)C)c2)c(C(N)=S)c(C)n1
InChIInChI=1S/C17H21N3S/c1-10(2)13-6-5-7-14(9-13)20-15-8-11(3)19-12(4)16(15)17(18)21/h5-10H,1-4H3,(H2,18,21)(H,19,20)
InChIKeyHCPPTVXQSONDAM-UHFFFAOYSA-N
XLogP4.20
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 54.20
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

4-anilino-2,6-dimethylpyridine-3-carbothioamide
CID 81060687
4-[3-(methoxymethyl)anilino]-2,6-dimethylpyridine-3-carbothioamide
CID 81060482
2,6-dimethyl-4-(2-phenylpropylamino)pyridine-3-carbothioamide
CID 104591581
4-(2-iodoanilino)-2,6-dimethylpyridine-3-carbothioamide
CID 81054817
4-(3-fluoro-4-methoxyanilino)-2,6-dimethylpyridine-3-carbothioamide
CID 81060556
2,6-dimethyl-4-(1-phenylpropylamino)pyridine-3-carbothioamide
CID 81060056
2,6-dimethyl-4-(2,4,5-trifluoroanilino)pyridine-3-carbothioamide
CID 81060226
2,6-dimethyl-4-(2,3,4-trifluoroanilino)pyridine-3-carbothioamide
CID 81060643
2,6-dimethyl-4-(2-propylanilino)pyridine-3-carbothioamide
CID 81060217
4-(2,3-dimethylbutylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81054632
2-bromo-3-fluoro-4-(3-propan-2-ylanilino)benzenecarbothioamide
CID 107534642
4-(ethylamino)-2,6-dimethylpyridine-3-carbothioamide
CID 81060050

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(3-propan-2-ylanilino)pyridine-3-carbothioamide?
The IUPAC name of 2,6-dimethyl-4-(3-propan-2-ylanilino)pyridine-3-carbothioamide (CID 81061153) is 2,6-dimethyl-4-(3-propan-2-ylanilino)pyridine-3-carbothioamide.
What is the SMILES notation for 2,6-dimethyl-4-(3-propan-2-ylanilino)pyridine-3-carbothioamide?
The canonical SMILES for 2,6-dimethyl-4-(3-propan-2-ylanilino)pyridine-3-carbothioamide is Cc1cc(Nc2cccc(C(C)C)c2)c(C(N)=S)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-(3-propan-2-ylanilino)pyridine-3-carbothioamide?
The InChIKey is HCPPTVXQSONDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-10(2)13-6-5-7-14(9-13)20-15-8-11(3)19-12(4)16(15)17(18)21/h5-10H,1-4H3,(H2,18,21)(H,19,20).
What are the key properties of 2,6-dimethyl-4-(3-propan-2-ylanilino)pyridine-3-carbothioamide?
2,6-dimethyl-4-(3-propan-2-ylanilino)pyridine-3-carbothioamide has a molecular weight of 299.44 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(3-propan-2-ylanilino)pyridine-3-carbothioamide is sourced from PubChem (CID 81061153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).