N-[(4-bromo-2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide

C14H16BrFN2OS — CID 2362356

IUPACN-[(4-bromo-2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1F)C1CCCCC1
InChIInChI=1S/C14H16BrFN2OS/c15-10-6-7-12(11(16)8-10)17-14(20)18-13(19)9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,17,18,19,20)
InChIKeyOKBYZEJTQVCXSG-UHFFFAOYSA-N
MW359.26 g/mol
LogP3.98
Rot. Bonds2

About N-[(4-bromo-2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide

N-[(4-bromo-2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide (PubChem CID 2362356) has the molecular formula C14H16BrFN2OS and a molecular weight of 359.26 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide
PubChem CID2362356
Molecular FormulaC14H16BrFN2OS
Molecular Weight359.26 g/mol
Exact Mass358.02
IUPAC NameN-[(4-bromo-2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)Nc1ccc(Br)cc1F)C1CCCCC1
InChIInChI=1S/C14H16BrFN2OS/c15-10-6-7-12(11(16)8-10)17-14(20)18-13(19)9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,17,18,19,20)
InChIKeyOKBYZEJTQVCXSG-UHFFFAOYSA-N
XLogP3.98
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(4-bromo-2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(phenylcarbamothioyl)cyclohexanecarboxamide
CID 797446
N-[(4-fluorophenyl)carbamothioyl]cyclohexanecarboxamide
CID 886080
N-[(4-bromophenyl)carbamothioyl]cyclobutanecarboxamide
CID 1791701
N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclohexanecarboxamide
CID 2362359
N-[(2-bromo-4-methylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2375679
N-[(4-bromophenyl)carbamothioyl]benzamide
CID 761276
N-[(4-bromo-3-methylphenyl)carbamothioyl]-3-methylbutanamide
CID 833919
N-[(4-bromophenyl)carbamothioyl]cyclohexanecarboxamide
CID 886172
N-[(4-bromo-2-methylphenyl)carbamothioyl]hexanamide
CID 1798157
N-[(2-bromophenyl)carbamothioyl]-3-phenylpropanamide
CID 2210189
N-[(4-bromo-3-methylphenyl)carbamothioyl]cyclopropanecarboxamide
CID 2376105
N-[(2-bromophenyl)carbamothioyl]cyclopentanecarboxamide
CID 934950

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide (CID 2362356) is N-[(4-bromo-2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide is O=C(NC(=S)Nc1ccc(Br)cc1F)C1CCCCC1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide?
The InChIKey is OKBYZEJTQVCXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2OS/c15-10-6-7-12(11(16)8-10)17-14(20)18-13(19)9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,17,18,19,20).
What are the key properties of N-[(4-bromo-2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide?
N-[(4-bromo-2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide has a molecular weight of 359.26 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 2362356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).