N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide

C16H15N3O3S — CID 2940908

IUPACN-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide
SMILESCc1cc(NC(=S)NC(=O)c2ccccc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H15N3O3S/c1-10-8-13(14(19(21)22)9-11(10)2)17-16(23)18-15(20)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,17,18,20,23)
InChIKeyKQDLGHGVKLJNPV-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.34
Rot. Bonds3

About N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide

N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide (PubChem CID 2940908) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide
PubChem CID2940908
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC NameN-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide
SMILESCc1cc(NC(=S)NC(=O)c2ccccc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C16H15N3O3S/c1-10-8-13(14(19(21)22)9-11(10)2)17-16(23)18-15(20)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,17,18,20,23)
InChIKeyKQDLGHGVKLJNPV-UHFFFAOYSA-N
XLogP3.34
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.34
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-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948406
1-(4,5-dimethyl-2-nitrophenyl)-3-(2-phenylethyl)thiourea
CID 23819141
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-4-phenylbenzamide
CID 4939789
N-[[2-(methylamino)-5-nitrophenyl]carbamothioyl]benzamide
CID 11438918
4-chloro-N-[(4-methyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2893548
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide
CID 17115404
3,4,5-trimethoxy-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896473
N-(4,5-dimethyl-2-nitrophenyl)-2,3-diphenylquinoxaline-6-carboxamide
CID 5262009
4-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2893880
3-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 4948464
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 17104856
3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 17099522

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide (CID 2940908) is N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide is Cc1cc(NC(=S)NC(=O)c2ccccc2)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is KQDLGHGVKLJNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-10-8-13(14(19(21)22)9-11(10)2)17-16(23)18-15(20)12-6-4-3-5-7-12/h3-9H,1-2H3,(H2,17,18,20,23).
What are the key properties of N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide?
N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 329.38 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2940908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).