2,4-dichloro-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide

C14H8Cl2FN3O3S — CID 3966361

IUPAC2,4-dichloro-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H8Cl2FN3O3S/c15-7-1-3-9(10(16)5-7)13(21)19-14(24)18-12-6-8(20(22)23)2-4-11(12)17/h1-6H,(H2,18,19,21,24)
InChIKeyRWUXDAJKISJWIE-UHFFFAOYSA-N
MW388.21 g/mol
LogP4.17
Rot. Bonds3

About 2,4-dichloro-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide

2,4-dichloro-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide (PubChem CID 3966361) has the molecular formula C14H8Cl2FN3O3S and a molecular weight of 388.21 g/mol. Its IUPAC name is 2,4-dichloro-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide
PubChem CID3966361
Molecular FormulaC14H8Cl2FN3O3S
Molecular Weight388.21 g/mol
Exact Mass386.96
IUPAC Name2,4-dichloro-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H8Cl2FN3O3S/c15-7-1-3-9(10(16)5-7)13(21)19-14(24)18-12-6-8(20(22)23)2-4-11(12)17/h1-6H,(H2,18,19,21,24)
InChIKeyRWUXDAJKISJWIE-UHFFFAOYSA-N
XLogP4.17
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190152
4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190135
N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 19629420
N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3382172
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 3269820
1-[(5-chloro-2-hydroxybenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 9096982
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 5197622
N-[(2-fluoro-5-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628400
5-bromo-2-chloro-N-(2-fluoro-5-nitrophenyl)benzamide
CID 1338128
2-[(2-chloro-5-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504567
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide
CID 4925398
3-chloro-N-[(2-chloro-4-nitrophenyl)carbamothioyl]benzamide
CID 2897520

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide (CID 3966361) is 2,4-dichloro-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1F)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is RWUXDAJKISJWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2FN3O3S/c15-7-1-3-9(10(16)5-7)13(21)19-14(24)18-12-6-8(20(22)23)2-4-11(12)17/h1-6H,(H2,18,19,21,24).
What are the key properties of 2,4-dichloro-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide?
2,4-dichloro-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 388.21 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(2-fluoro-5-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 3966361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).