2-(2,2-difluoroethylamino)-4-methylpyridine-3-carbothioamide

C9H11F2N3S — CID 115407203

IUPAC2-(2,2-difluoroethylamino)-4-methylpyridine-3-carbothioamide
SMILESCc1ccnc(NCC(F)F)c1C(N)=S
InChIInChI=1S/C9H11F2N3S/c1-5-2-3-13-9(7(5)8(12)15)14-4-6(10)11/h2-3,6H,4H2,1H3,(H2,12,15)(H,13,14)
InChIKeyWVLUCOFUIRMGFD-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.70
Rot. Bonds4

About 2-(2,2-difluoroethylamino)-4-methylpyridine-3-carbothioamide

2-(2,2-difluoroethylamino)-4-methylpyridine-3-carbothioamide (PubChem CID 115407203) has the molecular formula C9H11F2N3S and a molecular weight of 231.27 g/mol. Its IUPAC name is 2-(2,2-difluoroethylamino)-4-methylpyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(2,2-difluoroethylamino)-4-methylpyridine-3-carbothioamide
PubChem CID115407203
Molecular FormulaC9H11F2N3S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC Name2-(2,2-difluoroethylamino)-4-methylpyridine-3-carbothioamide
SMILESCc1ccnc(NCC(F)F)c1C(N)=S
InChIInChI=1S/C9H11F2N3S/c1-5-2-3-13-9(7(5)8(12)15)14-4-6(10)11/h2-3,6H,4H2,1H3,(H2,12,15)(H,13,14)
InChIKeyWVLUCOFUIRMGFD-UHFFFAOYSA-N
XLogP1.70
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.70
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

2-Amino-4-methylpyridine
CID 1533
2-Amino-5-methylpyridine
CID 15348
2-(Benzylamino)pyridine
CID 23362
2-Amino-5-(trifluoromethyl)pyridine
CID 735862
2-Pyridinamine, 4-methyl-N-(phenylmethyl)-
CID 83053
1-[3-(Trifluoromethyl)pyridin-2-yl]piperazine
CID 2777786
N-cyclohexyl-4-methylpyridin-2-amine
CID 2366458
N-(2-Methylphenyl)-N'-(2-pyridinyl)thiourea
CID 686648
Thiourea, N-(2-phenylethyl)-N'-2-pyridinyl-
CID 799959
Thiourea, N-(5-methyl-2-pyridinyl)-N'-(2-phenylethyl)-
CID 971434
Thiourea, N-(2-(2,6-difluorophenyl)ethyl)-N'-(5-methyl-2-pyridinyl)-
CID 3001122
1-(4-Methylpyridin-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 848971

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethylamino)-4-methylpyridine-3-carbothioamide?
The IUPAC name of 2-(2,2-difluoroethylamino)-4-methylpyridine-3-carbothioamide (CID 115407203) is 2-(2,2-difluoroethylamino)-4-methylpyridine-3-carbothioamide.
What is the SMILES notation for 2-(2,2-difluoroethylamino)-4-methylpyridine-3-carbothioamide?
The canonical SMILES for 2-(2,2-difluoroethylamino)-4-methylpyridine-3-carbothioamide is Cc1ccnc(NCC(F)F)c1C(N)=S.
What is the InChIKey of 2-(2,2-difluoroethylamino)-4-methylpyridine-3-carbothioamide?
The InChIKey is WVLUCOFUIRMGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3S/c1-5-2-3-13-9(7(5)8(12)15)14-4-6(10)11/h2-3,6H,4H2,1H3,(H2,12,15)(H,13,14).
What are the key properties of 2-(2,2-difluoroethylamino)-4-methylpyridine-3-carbothioamide?
2-(2,2-difluoroethylamino)-4-methylpyridine-3-carbothioamide has a molecular weight of 231.27 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethylamino)-4-methylpyridine-3-carbothioamide is sourced from PubChem (CID 115407203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).