N-[(2-chloro-5-nitrophenyl)carbamothioyl]benzamide

C14H10ClN3O3S — CID 834922

IUPACN-[(2-chloro-5-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1
InChIInChI=1S/C14H10ClN3O3S/c15-11-7-6-10(18(20)21)8-12(11)16-14(22)17-13(19)9-4-2-1-3-5-9/h1-8H,(H2,16,17,19,22)
InChIKeyZQYYRVATCGUOIA-UHFFFAOYSA-N
MW335.77 g/mol
LogP3.38
Rot. Bonds3

About N-[(2-chloro-5-nitrophenyl)carbamothioyl]benzamide

N-[(2-chloro-5-nitrophenyl)carbamothioyl]benzamide (PubChem CID 834922) has the molecular formula C14H10ClN3O3S and a molecular weight of 335.77 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)carbamothioyl]benzamide
PubChem CID834922
Molecular FormulaC14H10ClN3O3S
Molecular Weight335.77 g/mol
Exact Mass335.01
IUPAC NameN-[(2-chloro-5-nitrophenyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1
InChIInChI=1S/C14H10ClN3O3S/c15-11-7-6-10(18(20)21)8-12(11)16-14(22)17-13(19)9-4-2-1-3-5-9/h1-8H,(H2,16,17,19,22)
InChIKeyZQYYRVATCGUOIA-UHFFFAOYSA-N
XLogP3.38
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)carbamothioyl]benzamide (CID 834922) is N-[(2-chloro-5-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1Cl)c1ccccc1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is ZQYYRVATCGUOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3S/c15-11-7-6-10(18(20)21)8-12(11)16-14(22)17-13(19)9-4-2-1-3-5-9/h1-8H,(H2,16,17,19,22).
What are the key properties of N-[(2-chloro-5-nitrophenyl)carbamothioyl]benzamide?
N-[(2-chloro-5-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 335.77 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 834922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).