N-[(2,4-difluorophenyl)carbamothioyl]-3-methylbutanamide

C12H14F2N2OS — CID 833925

IUPACN-[(2,4-difluorophenyl)carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C12H14F2N2OS/c1-7(2)5-11(17)16-12(18)15-10-4-3-8(13)6-9(10)14/h3-4,6-7H,5H2,1-2H3,(H2,15,16,17,18)
InChIKeyIBIYWMUUMKNUCX-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.82
Rot. Bonds3

About N-[(2,4-difluorophenyl)carbamothioyl]-3-methylbutanamide

N-[(2,4-difluorophenyl)carbamothioyl]-3-methylbutanamide (PubChem CID 833925) has the molecular formula C12H14F2N2OS and a molecular weight of 272.32 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)carbamothioyl]-3-methylbutanamide
PubChem CID833925
Molecular FormulaC12H14F2N2OS
Molecular Weight272.32 g/mol
Exact Mass272.08
IUPAC NameN-[(2,4-difluorophenyl)carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C12H14F2N2OS/c1-7(2)5-11(17)16-12(18)15-10-4-3-8(13)6-9(10)14/h3-4,6-7H,5H2,1-2H3,(H2,15,16,17,18)
InChIKeyIBIYWMUUMKNUCX-UHFFFAOYSA-N
XLogP2.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Acetyl-3-phenyl-2-thiourea
CID 853886
(E)-3-(4-fluorophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 786721
N-{[(2-methylphenyl)amino]carbonothioyl}cyclohexanecarboxamide
CID 797213
N-(phenylcarbamothioyl)cyclohexanecarboxamide
CID 797446
N-[4-({[(cyclopropylcarbonyl)amino]carbothioyl}amino)phenyl]acetamide
CID 833425
N-[(4-fluorophenyl)carbamothioyl]cyclohexanecarboxamide
CID 886080
N-[(3-chloro-4-fluorophenyl)carbamothioyl]cyclopropanecarboxamide
CID 1257250
Methyl 4-({[(2-fluorophenyl)amino]carbonothioyl}amino)-4-oxobutanoate
CID 2235199
N-[(2-fluorophenyl)carbamothioyl]acetamide
CID 2235536
1-(2-fluorophenyl)-6-hydroxy-2-sulfanylpyrimidin-4(1H)-one
CID 659104
6-Methyl-1-phenyl-2-sulfanylidenepyrimidin-4-one
CID 3239037
N-(2,2-dimethylpropanoyl)-N'-[4-(trifluoromethyl)phenyl]thiourea
CID 2824612

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[(2,4-difluorophenyl)carbamothioyl]-3-methylbutanamide (CID 833925) is N-[(2,4-difluorophenyl)carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[(2,4-difluorophenyl)carbamothioyl]-3-methylbutanamide is CC(C)CC(=O)NC(=S)Nc1ccc(F)cc1F.
What is the InChIKey of N-[(2,4-difluorophenyl)carbamothioyl]-3-methylbutanamide?
The InChIKey is IBIYWMUUMKNUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2OS/c1-7(2)5-11(17)16-12(18)15-10-4-3-8(13)6-9(10)14/h3-4,6-7H,5H2,1-2H3,(H2,15,16,17,18).
What are the key properties of N-[(2,4-difluorophenyl)carbamothioyl]-3-methylbutanamide?
N-[(2,4-difluorophenyl)carbamothioyl]-3-methylbutanamide has a molecular weight of 272.32 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 833925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).