N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide

C16H14ClN3O4S — CID 1139335

IUPACN-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(C)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O4S/c1-9-3-5-11(8-12(9)17)18-16(25)19-15(21)10-4-6-14(24-2)13(7-10)20(22)23/h3-8H,1-2H3,(H2,18,19,21,25)
InChIKeyLSUMRASNLMGFIW-UHFFFAOYSA-N
MW379.83 g/mol
LogP3.69
Rot. Bonds4

About N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide

N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide (PubChem CID 1139335) has the molecular formula C16H14ClN3O4S and a molecular weight of 379.83 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
PubChem CID1139335
Molecular FormulaC16H14ClN3O4S
Molecular Weight379.83 g/mol
Exact Mass379.04
IUPAC NameN-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(C)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14ClN3O4S/c1-9-3-5-11(8-12(9)17)18-16(25)19-15(21)10-4-6-14(24-2)13(7-10)20(22)23/h3-8H,1-2H3,(H2,18,19,21,25)
InChIKeyLSUMRASNLMGFIW-UHFFFAOYSA-N
XLogP3.69
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.83
LogP ≤ 53.69
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'}

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Related Compounds

N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-chloro-4-methylbenzamide
CID 5090006
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815869
ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2278653
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103391
N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139342
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 5034747
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339084
4-methoxy-3-nitro-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1422346
4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 91673621
N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337984
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 3397688

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide (CID 1139335) is N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(C)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is LSUMRASNLMGFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4S/c1-9-3-5-11(8-12(9)17)18-16(25)19-15(21)10-4-6-14(24-2)13(7-10)20(22)23/h3-8H,1-2H3,(H2,18,19,21,25).
What are the key properties of N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide?
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 379.83 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 1139335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).