N-[(2-fluorophenyl)carbamothioyl]-3-methylbutanamide

C12H15FN2OS — CID 823837

IUPACN-[(2-fluorophenyl)carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccccc1F
InChIInChI=1S/C12H15FN2OS/c1-8(2)7-11(16)15-12(17)14-10-6-4-3-5-9(10)13/h3-6,8H,7H2,1-2H3,(H2,14,15,16,17)
InChIKeyZVOVGLCUMDQIHF-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.68
Rot. Bonds3

About N-[(2-fluorophenyl)carbamothioyl]-3-methylbutanamide

N-[(2-fluorophenyl)carbamothioyl]-3-methylbutanamide (PubChem CID 823837) has the molecular formula C12H15FN2OS and a molecular weight of 254.33 g/mol. Its IUPAC name is N-[(2-fluorophenyl)carbamothioyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)carbamothioyl]-3-methylbutanamide
PubChem CID823837
Molecular FormulaC12H15FN2OS
Molecular Weight254.33 g/mol
Exact Mass254.09
IUPAC NameN-[(2-fluorophenyl)carbamothioyl]-3-methylbutanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccccc1F
InChIInChI=1S/C12H15FN2OS/c1-8(2)7-11(16)15-12(17)14-10-6-4-3-5-9(10)13/h3-6,8H,7H2,1-2H3,(H2,14,15,16,17)
InChIKeyZVOVGLCUMDQIHF-UHFFFAOYSA-N
XLogP2.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.68
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

Merbarone
CID 4990817
1-Acetyl-3-phenyl-2-thiourea
CID 853886
2-acetyl-N-(3-fluorophenyl)hydrazinecarbothioamide
CID 2819305
(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

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)carbamothioyl]-3-methylbutanamide?
The IUPAC name of N-[(2-fluorophenyl)carbamothioyl]-3-methylbutanamide (CID 823837) is N-[(2-fluorophenyl)carbamothioyl]-3-methylbutanamide.
What is the SMILES notation for N-[(2-fluorophenyl)carbamothioyl]-3-methylbutanamide?
The canonical SMILES for N-[(2-fluorophenyl)carbamothioyl]-3-methylbutanamide is CC(C)CC(=O)NC(=S)Nc1ccccc1F.
What is the InChIKey of N-[(2-fluorophenyl)carbamothioyl]-3-methylbutanamide?
The InChIKey is ZVOVGLCUMDQIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2OS/c1-8(2)7-11(16)15-12(17)14-10-6-4-3-5-9(10)13/h3-6,8H,7H2,1-2H3,(H2,14,15,16,17).
What are the key properties of N-[(2-fluorophenyl)carbamothioyl]-3-methylbutanamide?
N-[(2-fluorophenyl)carbamothioyl]-3-methylbutanamide has a molecular weight of 254.33 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)carbamothioyl]-3-methylbutanamide is sourced from PubChem (CID 823837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).