N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide

C16H13ClN4O5S — CID 22775384

IUPACN-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(=S)NC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN4O5S/c1-8-3-4-10(6-13(8)20(23)24)15(22)19-16(27)18-12-7-11(17)14(21(25)26)5-9(12)2/h3-7H,1-2H3,(H2,18,19,22,27)
InChIKeyHZVOPMQRNMCNRC-UHFFFAOYSA-N
MW408.82 g/mol
LogP3.90
Rot. Bonds4

About N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide

N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide (PubChem CID 22775384) has the molecular formula C16H13ClN4O5S and a molecular weight of 408.82 g/mol. Its IUPAC name is N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
PubChem CID22775384
Molecular FormulaC16H13ClN4O5S
Molecular Weight408.82 g/mol
Exact Mass408.03
IUPAC NameN-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(=S)NC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN4O5S/c1-8-3-4-10(6-13(8)20(23)24)15(22)19-16(27)18-12-7-11(17)14(21(25)26)5-9(12)2/h3-7H,1-2H3,(H2,18,19,22,27)
InChIKeyHZVOPMQRNMCNRC-UHFFFAOYSA-N
XLogP3.90
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide
CID 17115404
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 17104856
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337984
3-chloro-N-(5-chloro-2-methyl-4-nitrophenyl)-4-methylbenzamide
CID 17102161
2-chloro-N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-5-iodobenzamide
CID 17115403
N-[(5-chloro-2-hydroxy-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 141486904
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 3836367
4-chloro-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-nitrobenzamide
CID 5153818
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17104828
N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 883147
N-(5-chloro-2-methyl-4-nitrophenyl)-4-iodobenzamide
CID 104668259

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide (CID 22775384) is N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide is Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=S)NC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
The InChIKey is HZVOPMQRNMCNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O5S/c1-8-3-4-10(6-13(8)20(23)24)15(22)19-16(27)18-12-7-11(17)14(21(25)26)5-9(12)2/h3-7H,1-2H3,(H2,18,19,22,27).
What are the key properties of N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide has a molecular weight of 408.82 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 22775384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).