2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide

C13H16F3N3S — CID 79877446

IUPAC2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC(C1CC1)N(C)c1nc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C13H16F3N3S/c1-7(8-3-4-8)19(2)12-9(11(17)20)5-6-10(18-12)13(14,15)16/h5-8H,3-4H2,1-2H3,(H2,17,20)
InChIKeySZLKNYAAYDDASQ-UHFFFAOYSA-N
MW303.35 g/mol
LogP2.97
Rot. Bonds4

About 2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide

2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide (PubChem CID 79877446) has the molecular formula C13H16F3N3S and a molecular weight of 303.35 g/mol. Its IUPAC name is 2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
PubChem CID79877446
Molecular FormulaC13H16F3N3S
Molecular Weight303.35 g/mol
Exact Mass303.10
IUPAC Name2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
SMILESCC(C1CC1)N(C)c1nc(C(F)(F)F)ccc1C(N)=S
InChIInChI=1S/C13H16F3N3S/c1-7(8-3-4-8)19(2)12-9(11(17)20)5-6-10(18-12)13(14,15)16/h5-8H,3-4H2,1-2H3,(H2,17,20)
InChIKeySZLKNYAAYDDASQ-UHFFFAOYSA-N
XLogP2.97
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 52.97
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

(6-Methyl-2-(pyrrolidin-1-yl)pyridin-3-yl)methanamine
CID 45792660
2-Amino-6-methylpyridine-3-carbothioamide
CID 59939125
N-(1-propylpiperidin-4-yl)-6-(trifluoromethyl)pyridin-2-amine
CID 61777266
7-(Trifluoromethyl)-3,4-dihydropyrido[2,3-d]pyrimidine
CID 138455227
2,4-bis(trifluoromethyl)-9,10-dihydro-8H-pyrimido[1,2-a][1,8]naphthyridine
CID 168328473
1-[6-Methyl-5-(trifluoromethyl)pyridin-2-yl]azetidin-3-amine
CID 10036865
1-(6-Methyl-4-trifluoromethylpyridin-2-yl)azetidin-3-ylamine
CID 10443877
[1-[6-(Trifluoromethyl)-2-pyridinyl]azetidin-3-yl]methanamine
CID 15346862
N',N'-dimethyl-N-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]ethane-1,2-diamine
CID 20339562
N-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 20339671
(9R)-2-(4,4-difluoropiperidin-1-yl)-9-methyl-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepine
CID 44124379
(9s)-2-(4,4-Difluoropiperidin-1-yl)-9-methyl-6,7,8,9-tetrahydro-5h-pyrido[2,3-d]azepine
CID 44124380

Frequently Asked Questions

What is the IUPAC name of 2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The IUPAC name of 2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide (CID 79877446) is 2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide.
What is the SMILES notation for 2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The canonical SMILES for 2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide is CC(C1CC1)N(C)c1nc(C(F)(F)F)ccc1C(N)=S.
What is the InChIKey of 2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
The InChIKey is SZLKNYAAYDDASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3S/c1-7(8-3-4-8)19(2)12-9(11(17)20)5-6-10(18-12)13(14,15)16/h5-8H,3-4H2,1-2H3,(H2,17,20).
What are the key properties of 2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide?
2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide has a molecular weight of 303.35 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-cyclopropylethyl(methyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide is sourced from PubChem (CID 79877446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).