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

C15H11Cl2N3O3S — CID 1344873

IUPACN-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NC(=S)Nc2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H11Cl2N3O3S/c1-8-10(3-2-4-13(8)20(22)23)14(21)19-15(24)18-12-6-5-9(16)7-11(12)17/h2-7H,1H3,(H2,18,19,21,24)
InChIKeyMTCLNYMAHISFFF-UHFFFAOYSA-N
MW384.24 g/mol
LogP4.34
Rot. Bonds3

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

N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide (PubChem CID 1344873) has the molecular formula C15H11Cl2N3O3S and a molecular weight of 384.24 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
PubChem CID1344873
Molecular FormulaC15H11Cl2N3O3S
Molecular Weight384.24 g/mol
Exact Mass382.99
IUPAC NameN-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
SMILESCc1c(C(=O)NC(=S)Nc2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H11Cl2N3O3S/c1-8-10(3-2-4-13(8)20(22)23)14(21)19-15(24)18-12-6-5-9(16)7-11(12)17/h2-7H,1H3,(H2,18,19,21,24)
InChIKeyMTCLNYMAHISFFF-UHFFFAOYSA-N
XLogP4.34
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 54.34
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'}

Analyze N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 22776906
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide
CID 4925398
N-(4-bromo-2-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 17311397
N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3382172
2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948421
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
CID 17102287
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 2949905
N-[(2-chloro-4-methylphenyl)carbamothioyl]-2,3-dimethylbenzamide
CID 924543
N-(3-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 803481
2-methyl-3-nitro-N-(propan-2-ylcarbamothioyl)benzamide
CID 18823108
3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948464
N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1345056

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide (CID 1344873) is N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)NC(=S)Nc2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide?
The InChIKey is MTCLNYMAHISFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O3S/c1-8-10(3-2-4-13(8)20(22)23)14(21)19-15(24)18-12-6-5-9(16)7-11(12)17/h2-7H,1H3,(H2,18,19,21,24).
What are the key properties of N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide?
N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide has a molecular weight of 384.24 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 1344873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).