4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide

C20H14ClN3O4S — CID 5209056

IUPAC4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H14ClN3O4S/c21-17-11-6-13(12-18(17)24(26)27)19(25)23-20(29)22-14-7-9-16(10-8-14)28-15-4-2-1-3-5-15/h1-12H,(H2,22,23,25,29)
InChIKeyXWRBJVQXSZEFBX-UHFFFAOYSA-N
MW427.87 g/mol
LogP5.17
Rot. Bonds5

About 4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide

4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide (PubChem CID 5209056) has the molecular formula C20H14ClN3O4S and a molecular weight of 427.87 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
PubChem CID5209056
Molecular FormulaC20H14ClN3O4S
Molecular Weight427.87 g/mol
Exact Mass427.04
IUPAC Name4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H14ClN3O4S/c21-17-11-6-13(12-18(17)24(26)27)19(25)23-20(29)22-14-7-9-16(10-8-14)28-15-4-2-1-3-5-15/h1-12H,(H2,22,23,25,29)
InChIKeyXWRBJVQXSZEFBX-UHFFFAOYSA-N
XLogP5.17
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.87
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(4-acetamidophenyl)carbamothioyl]-4-chloro-3-nitrobenzamide
CID 5153706
N-[4-(acetylcarbamothioylamino)phenyl]-4-chloro-3-nitrobenzamide
CID 5230072
N'-(4-chloro-3-nitrophenyl)-N-(4-phenoxyphenyl)oxamide
CID 108511578
4-chloro-N-[4-(4-methylphenoxy)phenyl]-3-nitrobenzamide
CID 2119680
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide
CID 3476047
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 29310803
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
2-(4-chloro-3-nitrobenzoyl)-N-[4-(4-chlorophenoxy)phenyl]benzamide
CID 3358329
4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 5153892
4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 2385205
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948937
4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide
CID 5153818

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide (CID 5209056) is 4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(Oc2ccccc2)cc1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide?
The InChIKey is XWRBJVQXSZEFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O4S/c21-17-11-6-13(12-18(17)24(26)27)19(25)23-20(29)22-14-7-9-16(10-8-14)28-15-4-2-1-3-5-15/h1-12H,(H2,22,23,25,29).
What are the key properties of 4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide?
4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide has a molecular weight of 427.87 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 5209056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).