N-[(3-chloro-4-fluorophenyl)carbamothioyl]cyclopropanecarboxamide

C11H10ClFN2OS — CID 1257250

IUPACN-[(3-chloro-4-fluorophenyl)carbamothioyl]cyclopropanecarboxamide
SMILESO=C(NC(=S)Nc1ccc(F)c(Cl)c1)C1CC1
InChIInChI=1S/C11H10ClFN2OS/c12-8-5-7(3-4-9(8)13)14-11(17)15-10(16)6-1-2-6/h3-6H,1-2H2,(H2,14,15,16,17)
InChIKeyNNHBHBHICWBVRN-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.70
Rot. Bonds2

About N-[(3-chloro-4-fluorophenyl)carbamothioyl]cyclopropanecarboxamide

N-[(3-chloro-4-fluorophenyl)carbamothioyl]cyclopropanecarboxamide (PubChem CID 1257250) has the molecular formula C11H10ClFN2OS and a molecular weight of 272.73 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)carbamothioyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]cyclopropanecarboxamide
PubChem CID1257250
Molecular FormulaC11H10ClFN2OS
Molecular Weight272.73 g/mol
Exact Mass272.02
IUPAC NameN-[(3-chloro-4-fluorophenyl)carbamothioyl]cyclopropanecarboxamide
SMILESO=C(NC(=S)Nc1ccc(F)c(Cl)c1)C1CC1
InChIInChI=1S/C11H10ClFN2OS/c12-8-5-7(3-4-9(8)13)14-11(17)15-10(16)6-1-2-6/h3-6H,1-2H2,(H2,14,15,16,17)
InChIKeyNNHBHBHICWBVRN-UHFFFAOYSA-N
XLogP2.70
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.70
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-(3-Chlorophenyl)-3-(4-fluorophenyl)thiourea
CID 915195
N-[(4-bromo-3-chlorophenyl)carbamothioyl]cyclopropanecarboxamide
CID 833432
N-[[(2,3-Dichlorophenyl)amino]thioxomethyl]cyclopropanecarboxamide
CID 952267
N-[(3-chloro-4-methylphenyl)carbamothioyl]cyclopropanecarboxamide
CID 1791390
1-(3-Chloro-4-fluorophenyl)-3-(cyclopropanecarbonylamino)thiourea
CID 1966743
N-[(2-chlorophenyl)carbamothioyl]cyclopropanecarboxamide
CID 2198108
1-(3-Chloro-4-fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2239323
N-[(3-chlorophenyl)carbamothioyl]tetradecanamide
CID 54792119
N-{[(2-fluorophenyl)amino]carbonothioyl}-2-methylpropanamide
CID 801621
N-{[(2-fluorophenyl)amino]carbonothioyl}-2,2-dimethylpropanamide
CID 802282
N-{[(4-fluorophenyl)amino]carbonothioyl}-2,2-dimethylpropanamide
CID 802662
N-[(2-fluorophenyl)carbamothioyl]butanamide
CID 823795

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]cyclopropanecarboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)carbamothioyl]cyclopropanecarboxamide (CID 1257250) is N-[(3-chloro-4-fluorophenyl)carbamothioyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)carbamothioyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)carbamothioyl]cyclopropanecarboxamide is O=C(NC(=S)Nc1ccc(F)c(Cl)c1)C1CC1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)carbamothioyl]cyclopropanecarboxamide?
The InChIKey is NNHBHBHICWBVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClFN2OS/c12-8-5-7(3-4-9(8)13)14-11(17)15-10(16)6-1-2-6/h3-6H,1-2H2,(H2,14,15,16,17).
What are the key properties of N-[(3-chloro-4-fluorophenyl)carbamothioyl]cyclopropanecarboxamide?
N-[(3-chloro-4-fluorophenyl)carbamothioyl]cyclopropanecarboxamide has a molecular weight of 272.73 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)carbamothioyl]cyclopropanecarboxamide is sourced from PubChem (CID 1257250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).