methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate

C9H8ClN3O4S — CID 163863319

IUPACmethyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClN3O4S/c1-17-9(14)12-8(18)11-6-3-2-5(10)4-7(6)13(15)16/h2-4H,1H3,(H2,11,12,14,18)
InChIKeyPELMCMBTPZVZPI-UHFFFAOYSA-N
MW289.70 g/mol
LogP2.30
Rot. Bonds2

About methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate

methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate (PubChem CID 163863319) has the molecular formula C9H8ClN3O4S and a molecular weight of 289.70 g/mol. Its IUPAC name is methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate
PubChem CID163863319
Molecular FormulaC9H8ClN3O4S
Molecular Weight289.70 g/mol
Exact Mass288.99
IUPAC Namemethyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate
SMILESCOC(=O)NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClN3O4S/c1-17-9(14)12-8(18)11-6-3-2-5(10)4-7(6)13(15)16/h2-4H,1H3,(H2,11,12,14,18)
InChIKeyPELMCMBTPZVZPI-UHFFFAOYSA-N
XLogP2.30
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.70
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate 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-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-methylbutanamide
CID 4948454
N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948464
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 2949905
methyl N-[[4-(benzenesulfonyl)-2-nitrophenyl]carbamothioyl]carbamate
CID 154237452
2-bromo-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948421
5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 3348491
N-(4-chloro-2-nitrophenyl)-2-methoxy-2-methylpropanamide
CID 103028854
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4948422
4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2893548
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-4-hexoxybenzamide
CID 4934201
2-(1-adamantyl)-N-[(4-chloro-2-nitrophenyl)carbamothioyl]acetamide
CID 4544132

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate?
The IUPAC name of methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate (CID 163863319) is methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate.
What is the SMILES notation for methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate?
The canonical SMILES for methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate is COC(=O)NC(=S)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate?
The InChIKey is PELMCMBTPZVZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O4S/c1-17-9(14)12-8(18)11-6-3-2-5(10)4-7(6)13(15)16/h2-4H,1H3,(H2,11,12,14,18).
What are the key properties of methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate?
methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate has a molecular weight of 289.70 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4-chloro-2-nitrophenyl)carbamothioyl]carbamate is sourced from PubChem (CID 163863319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).