N-[(2-bromo-5-chloro-3-fluorophenyl)carbamothioyl]benzamide

C14H9BrClFN2OS — CID 166065762

IUPACN-[(2-bromo-5-chloro-3-fluorophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(Cl)cc(F)c1Br)c1ccccc1
InChIInChI=1S/C14H9BrClFN2OS/c15-12-10(17)6-9(16)7-11(12)18-14(21)19-13(20)8-4-2-1-3-5-8/h1-7H,(H2,18,19,20,21)
InChIKeyXIMMLOTUUVOYAO-UHFFFAOYSA-N
MW387.66 g/mol
LogP4.37
Rot. Bonds2

About N-[(2-bromo-5-chloro-3-fluorophenyl)carbamothioyl]benzamide

N-[(2-bromo-5-chloro-3-fluorophenyl)carbamothioyl]benzamide (PubChem CID 166065762) has the molecular formula C14H9BrClFN2OS and a molecular weight of 387.66 g/mol. Its IUPAC name is N-[(2-bromo-5-chloro-3-fluorophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(2-bromo-5-chloro-3-fluorophenyl)carbamothioyl]benzamide
PubChem CID166065762
Molecular FormulaC14H9BrClFN2OS
Molecular Weight387.66 g/mol
Exact Mass385.93
IUPAC NameN-[(2-bromo-5-chloro-3-fluorophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(Cl)cc(F)c1Br)c1ccccc1
InChIInChI=1S/C14H9BrClFN2OS/c15-12-10(17)6-9(16)7-11(12)18-14(21)19-13(20)8-4-2-1-3-5-8/h1-7H,(H2,18,19,20,21)
InChIKeyXIMMLOTUUVOYAO-UHFFFAOYSA-N
XLogP4.37
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.66
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide
CID 21314078
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 17099498
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17100502
3,5-dichloro-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 17133732
N-[(2,4-dichlorophenyl)carbamothioyl]-4-fluorobenzamide
CID 823889
4-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]benzamide
CID 4673863
N-[(4-bromo-3-chlorophenyl)carbamothioyl]benzamide
CID 2731170
3-(benzoylcarbamothioylamino)-4,5-dichlorobenzoic acid
CID 91688333
3-bromo-N-[(4-bromo-2-fluorophenyl)carbamothioyl]benzamide
CID 22779598
N-[(2-butyl-4-chlorophenyl)carbamothioyl]benzamide
CID 21314057
N-[(2,6-dichloro-3-pyridinyl)carbamothioyl]benzamide
CID 13415572

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-chloro-3-fluorophenyl)carbamothioyl]benzamide?
The IUPAC name of N-[(2-bromo-5-chloro-3-fluorophenyl)carbamothioyl]benzamide (CID 166065762) is N-[(2-bromo-5-chloro-3-fluorophenyl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(2-bromo-5-chloro-3-fluorophenyl)carbamothioyl]benzamide?
The canonical SMILES for N-[(2-bromo-5-chloro-3-fluorophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1cc(Cl)cc(F)c1Br)c1ccccc1.
What is the InChIKey of N-[(2-bromo-5-chloro-3-fluorophenyl)carbamothioyl]benzamide?
The InChIKey is XIMMLOTUUVOYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClFN2OS/c15-12-10(17)6-9(16)7-11(12)18-14(21)19-13(20)8-4-2-1-3-5-8/h1-7H,(H2,18,19,20,21).
What are the key properties of N-[(2-bromo-5-chloro-3-fluorophenyl)carbamothioyl]benzamide?
N-[(2-bromo-5-chloro-3-fluorophenyl)carbamothioyl]benzamide has a molecular weight of 387.66 g/mol, XLogP of 4.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-chloro-3-fluorophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 166065762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).