N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide

C15H12ClN3O3S — CID 801902

IUPACN-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C15H12ClN3O3S/c1-9-2-4-10(5-3-9)14(20)18-15(23)17-13-8-11(19(21)22)6-7-12(13)16/h2-8H,1H3,(H2,17,18,20,23)
InChIKeyBXODPCBGIFYSCZ-UHFFFAOYSA-N
MW349.80 g/mol
LogP3.68
Rot. Bonds3

About N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide

N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide (PubChem CID 801902) has the molecular formula C15H12ClN3O3S and a molecular weight of 349.80 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
PubChem CID801902
Molecular FormulaC15H12ClN3O3S
Molecular Weight349.80 g/mol
Exact Mass349.03
IUPAC NameN-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C15H12ClN3O3S/c1-9-2-4-10(5-3-9)14(20)18-15(23)17-13-8-11(19(21)22)6-7-12(13)16/h2-8H,1H3,(H2,17,18,20,23)
InChIKeyBXODPCBGIFYSCZ-UHFFFAOYSA-N
XLogP3.68
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 53.68
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-chloro-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 2897777
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 3269820
1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea
CID 17283738
4-chloro-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 960741
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-3-iodobenzamide
CID 2278634
N-[(2-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 932726
1-[(4-chlorobenzoyl)amino]-3-(2-chloro-5-nitrophenyl)thiourea
CID 8668718
N-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 141486904
4-chloro-3-[(2-chloro-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2190135
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 5197622
4-chloro-3-[(3-methyl-4-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4506643
1-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 2621126

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide (CID 801902) is N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide?
The InChIKey is BXODPCBGIFYSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3S/c1-9-2-4-10(5-3-9)14(20)18-15(23)17-13-8-11(19(21)22)6-7-12(13)16/h2-8H,1H3,(H2,17,18,20,23).
What are the key properties of N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide?
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide has a molecular weight of 349.80 g/mol, XLogP of 3.68, 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]-4-methylbenzamide is sourced from PubChem (CID 801902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).