3-[1-(2-methylphenyl)ethylamino]pyridine-4-carbothioamide

C15H17N3S — CID 114288327

IUPAC3-[1-(2-methylphenyl)ethylamino]pyridine-4-carbothioamide
SMILESCc1ccccc1C(C)Nc1cnccc1C(N)=S
InChIInChI=1S/C15H17N3S/c1-10-5-3-4-6-12(10)11(2)18-14-9-17-8-7-13(14)15(16)19/h3-9,11,18H,1-2H3,(H2,16,19)
InChIKeyPVCDEZUWWBOIGG-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.20
Rot. Bonds4

About 3-[1-(2-methylphenyl)ethylamino]pyridine-4-carbothioamide

3-[1-(2-methylphenyl)ethylamino]pyridine-4-carbothioamide (PubChem CID 114288327) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-[1-(2-methylphenyl)ethylamino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[1-(2-methylphenyl)ethylamino]pyridine-4-carbothioamide
PubChem CID114288327
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name3-[1-(2-methylphenyl)ethylamino]pyridine-4-carbothioamide
SMILESCc1ccccc1C(C)Nc1cnccc1C(N)=S
InChIInChI=1S/C15H17N3S/c1-10-5-3-4-6-12(10)11(2)18-14-9-17-8-7-13(14)15(16)19/h3-9,11,18H,1-2H3,(H2,16,19)
InChIKeyPVCDEZUWWBOIGG-UHFFFAOYSA-N
XLogP3.20
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.20
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

3-(2-propan-2-ylanilino)pyridine-4-carbothioamide
CID 114288058
3-bromo-N-[1-(2-methylphenyl)ethyl]pyridin-4-amine
CID 104776934
3-(butan-2-ylamino)pyridine-4-carbothioamide
CID 114288006
methyl 2-[(4-carbamothioyl-3-pyridinyl)amino]propanoate
CID 114288314
4-[1-(2,3-dimethylphenyl)ethylamino]pyridine-3-carboxamide
CID 133471329
2-(1-pyridin-4-ylethylamino)benzenecarbothioamide
CID 43524170
3-(tert-butylamino)pyridine-4-carbothioamide
CID 114288000
3-anilinopyridine-4-carbothioamide
CID 114287995
3-(1-thiophen-3-ylpropan-2-ylamino)pyridine-4-carbothioamide
CID 114288308
N-[1-(2-methylphenyl)ethyl]quinolin-8-amine
CID 43191669
3-(2-ethyl-6-methylanilino)pyridine-4-carbothioamide
CID 114288025
3-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]pyridine-4-carbothioamide
CID 114288338

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylphenyl)ethylamino]pyridine-4-carbothioamide?
The IUPAC name of 3-[1-(2-methylphenyl)ethylamino]pyridine-4-carbothioamide (CID 114288327) is 3-[1-(2-methylphenyl)ethylamino]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[1-(2-methylphenyl)ethylamino]pyridine-4-carbothioamide?
The canonical SMILES for 3-[1-(2-methylphenyl)ethylamino]pyridine-4-carbothioamide is Cc1ccccc1C(C)Nc1cnccc1C(N)=S.
What is the InChIKey of 3-[1-(2-methylphenyl)ethylamino]pyridine-4-carbothioamide?
The InChIKey is PVCDEZUWWBOIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-10-5-3-4-6-12(10)11(2)18-14-9-17-8-7-13(14)15(16)19/h3-9,11,18H,1-2H3,(H2,16,19).
What are the key properties of 3-[1-(2-methylphenyl)ethylamino]pyridine-4-carbothioamide?
3-[1-(2-methylphenyl)ethylamino]pyridine-4-carbothioamide has a molecular weight of 271.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylphenyl)ethylamino]pyridine-4-carbothioamide is sourced from PubChem (CID 114288327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).