N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide

C15H11Cl2N3O3S — CID 1337984

IUPACN-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11Cl2N3O3S/c1-8-2-3-9(4-13(8)20(22)23)14(21)19-15(24)18-12-6-10(16)5-11(17)7-12/h2-7H,1H3,(H2,18,19,21,24)
InChIKeyMULOUNYPXPEMLQ-UHFFFAOYSA-N
MW384.24 g/mol
LogP4.34
Rot. Bonds3

About N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide

N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide (PubChem CID 1337984) has the molecular formula C15H11Cl2N3O3S and a molecular weight of 384.24 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
PubChem CID1337984
Molecular FormulaC15H11Cl2N3O3S
Molecular Weight384.24 g/mol
Exact Mass382.99
IUPAC NameN-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11Cl2N3O3S/c1-8-2-3-9(4-13(8)20(22)23)14(21)19-15(24)18-12-6-10(16)5-11(17)7-12/h2-7H,1H3,(H2,18,19,21,24)
InChIKeyMULOUNYPXPEMLQ-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'}

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Related Compounds

N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
N-[(3,5-dichlorophenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 2278928
N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 883147
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 22775384
4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 2198865
N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1336942
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339084
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139335
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337935
4-methyl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 18823000
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
N-[(4-acetamidophenyl)carbamothioyl]-4-chloro-3-nitrobenzamide
CID 5153706

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide (CID 1337984) is N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NC(=S)Nc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
The InChIKey is MULOUNYPXPEMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O3S/c1-8-2-3-9(4-13(8)20(22)23)14(21)19-15(24)18-12-6-10(16)5-11(17)7-12/h2-7H,1H3,(H2,18,19,21,24).
What are the key properties of N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide?
N-[(3,5-dichlorophenyl)carbamothioyl]-4-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-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 1337984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).