N-[(2,3-dichlorophenyl)carbamothioyl]-4-nitrobenzamide

C14H9Cl2N3O3S — CID 4981026

IUPACN-[(2,3-dichlorophenyl)carbamothioyl]-4-nitrobenzamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9Cl2N3O3S/c15-10-2-1-3-11(12(10)16)17-14(23)18-13(20)8-4-6-9(7-5-8)19(21)22/h1-7H,(H2,17,18,20,23)
InChIKeyQPTFHWFQZBOXKD-UHFFFAOYSA-N
MW370.22 g/mol
LogP4.03
Rot. Bonds3

About N-[(2,3-dichlorophenyl)carbamothioyl]-4-nitrobenzamide

N-[(2,3-dichlorophenyl)carbamothioyl]-4-nitrobenzamide (PubChem CID 4981026) has the molecular formula C14H9Cl2N3O3S and a molecular weight of 370.22 g/mol. Its IUPAC name is N-[(2,3-dichlorophenyl)carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2,3-dichlorophenyl)carbamothioyl]-4-nitrobenzamide
PubChem CID4981026
Molecular FormulaC14H9Cl2N3O3S
Molecular Weight370.22 g/mol
Exact Mass368.97
IUPAC NameN-[(2,3-dichlorophenyl)carbamothioyl]-4-nitrobenzamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9Cl2N3O3S/c15-10-2-1-3-11(12(10)16)17-14(23)18-13(20)8-4-6-9(7-5-8)19(21)22/h1-7H,(H2,17,18,20,23)
InChIKeyQPTFHWFQZBOXKD-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-[(2-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 932726
2-[(4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4507533
N-methyl-2-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17354104
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide
CID 46760834
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 2897777
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide
CID 2278634
3-chloro-N-[(2-chloro-4-nitrophenyl)carbamothioyl]benzamide
CID 2897520
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide
CID 3476047
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176230
4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide
CID 5153818

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dichlorophenyl)carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[(2,3-dichlorophenyl)carbamothioyl]-4-nitrobenzamide (CID 4981026) is N-[(2,3-dichlorophenyl)carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(2,3-dichlorophenyl)carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[(2,3-dichlorophenyl)carbamothioyl]-4-nitrobenzamide is O=C(NC(=S)Nc1cccc(Cl)c1Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2,3-dichlorophenyl)carbamothioyl]-4-nitrobenzamide?
The InChIKey is QPTFHWFQZBOXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3O3S/c15-10-2-1-3-11(12(10)16)17-14(23)18-13(20)8-4-6-9(7-5-8)19(21)22/h1-7H,(H2,17,18,20,23).
What are the key properties of N-[(2,3-dichlorophenyl)carbamothioyl]-4-nitrobenzamide?
N-[(2,3-dichlorophenyl)carbamothioyl]-4-nitrobenzamide 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 N-[(2,3-dichlorophenyl)carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 4981026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).