5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide

C16H19N3S — CID 115488478

IUPAC5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide
SMILESCC(C)c1ccc(CNc2ccc(C(N)=S)nc2)cc1
InChIInChI=1S/C16H19N3S/c1-11(2)13-5-3-12(4-6-13)9-18-14-7-8-15(16(17)20)19-10-14/h3-8,10-11,18H,9H2,1-2H3,(H2,17,20)
InChIKeyIFAGENBZKWWVCR-UHFFFAOYSA-N
MW285.42 g/mol
LogP3.45
Rot. Bonds5

About 5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide

5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide (PubChem CID 115488478) has the molecular formula C16H19N3S and a molecular weight of 285.42 g/mol. Its IUPAC name is 5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide
PubChem CID115488478
Molecular FormulaC16H19N3S
Molecular Weight285.42 g/mol
Exact Mass285.13
IUPAC Name5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide
SMILESCC(C)c1ccc(CNc2ccc(C(N)=S)nc2)cc1
InChIInChI=1S/C16H19N3S/c1-11(2)13-5-3-12(4-6-13)9-18-14-7-8-15(16(17)20)19-10-14/h3-8,10-11,18H,9H2,1-2H3,(H2,17,20)
InChIKeyIFAGENBZKWWVCR-UHFFFAOYSA-N
XLogP3.45
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 53.45
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

5-[(6-methyl-3-pyridinyl)methylamino]pyridine-2-carbothioamide
CID 115488572
6-methylsulfonyl-N-[(4-propan-2-ylphenyl)methyl]pyridin-3-amine
CID 43675225
5-[(2-chloro-6-methoxyphenyl)methylamino]pyridine-2-carbothioamide
CID 103292610
5-[[1-(2-methylpropyl)cyclopentyl]methylamino]pyridine-2-carbothioamide
CID 115488733
5-[2-(dimethylamino)ethylamino]pyridine-2-carbothioamide
CID 115488045
5-(1,2,4-oxadiazol-3-ylmethylamino)pyridine-2-carbothioamide
CID 106399667
5-[(4,5-dimethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 113320967
2-methyl-6-[(4-propan-2-ylphenyl)methylamino]pyridine-4-carbothioamide
CID 114767533
5-(hexan-3-ylamino)pyridine-2-carbothioamide
CID 115488507
5-[(3-ethylthiophen-2-yl)methylamino]pyridine-2-carbothioamide
CID 113320991
3-[(6-carbamothioyl-3-pyridinyl)amino]-N,2,2-trimethylpropanamide
CID 106277603
2-chloro-6-[(4-propan-2-ylphenyl)methylamino]benzenecarbothioamide
CID 62497708

Frequently Asked Questions

What is the IUPAC name of 5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide?
The IUPAC name of 5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide (CID 115488478) is 5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide?
The canonical SMILES for 5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide is CC(C)c1ccc(CNc2ccc(C(N)=S)nc2)cc1.
What is the InChIKey of 5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide?
The InChIKey is IFAGENBZKWWVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3S/c1-11(2)13-5-3-12(4-6-13)9-18-14-7-8-15(16(17)20)19-10-14/h3-8,10-11,18H,9H2,1-2H3,(H2,17,20).
What are the key properties of 5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide?
5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide has a molecular weight of 285.42 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-propan-2-ylphenyl)methylamino]pyridine-2-carbothioamide is sourced from PubChem (CID 115488478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).