3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide

C14H9Cl2N3O3S — CID 4948464

IUPAC3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C14H9Cl2N3O3S/c15-9-3-1-2-8(6-9)13(20)18-14(23)17-11-5-4-10(16)7-12(11)19(21)22/h1-7H,(H2,17,18,20,23)
InChIKeyHDMTXVJBGHKBJB-UHFFFAOYSA-N
MW370.22 g/mol
LogP4.03
Rot. Bonds3

About 3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide

3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide (PubChem CID 4948464) has the molecular formula C14H9Cl2N3O3S and a molecular weight of 370.22 g/mol. Its IUPAC name is 3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
PubChem CID4948464
Molecular FormulaC14H9Cl2N3O3S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC Name3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C14H9Cl2N3O3S/c15-9-3-1-2-8(6-9)13(20)18-14(23)17-11-5-4-10(16)7-12(11)19(21)22/h1-7H,(H2,17,18,20,23)
InChIKeyHDMTXVJBGHKBJB-UHFFFAOYSA-N
XLogP4.03
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.22
LogP ≤ 54.03
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

N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
3-chloro-N-[(2-chloro-4-nitrophenyl)carbamothioyl]benzamide
CID 2897520
2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948421
methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate
CID 163863319
4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2893548
5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 3348491
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide
CID 4948454
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 2949905
N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1344873
3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 54791565
3-chloro-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 881340
N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3382172

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide (CID 4948464) is 3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is HDMTXVJBGHKBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O3S/c15-9-3-1-2-8(6-9)13(20)18-14(23)17-11-5-4-10(16)7-12(11)19(21)22/h1-7H,(H2,17,18,20,23).
What are the key properties of 3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide?
3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 370.22 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4948464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).