2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide

C16H15N3O3S — CID 960977

IUPAC2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C16H15N3O3S/c1-10-6-7-14(11(2)8-10)15(20)18-16(23)17-12-4-3-5-13(9-12)19(21)22/h3-9H,1-2H3,(H2,17,18,20,23)
InChIKeyQJGZJAJOUPLIPA-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.34
Rot. Bonds3

About 2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide

2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide (PubChem CID 960977) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
PubChem CID960977
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C16H15N3O3S/c1-10-6-7-14(11(2)8-10)15(20)18-16(23)17-12-4-3-5-13(9-12)19(21)22/h3-9H,1-2H3,(H2,17,18,20,23)
InChIKeyQJGZJAJOUPLIPA-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

2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 90205312
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 3269820
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 5197622
5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 22778038
2,4-dimethyl-N-[(4-nitroanilino)carbamothioyl]benzamide
CID 4991494
4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17099908
1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea
CID 8616415
2,4-dimethyl-N-(naphthalen-2-ylcarbamothioyl)benzamide
CID 961000
(E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide
CID 922763
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide
CID 3528413
ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate
CID 134110152
N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
CID 739011

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide (CID 960977) is 2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of 2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is QJGZJAJOUPLIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-10-6-7-14(11(2)8-10)15(20)18-16(23)17-12-4-3-5-13(9-12)19(21)22/h3-9H,1-2H3,(H2,17,18,20,23).
What are the key properties of 2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide?
2,4-dimethyl-N-[(3-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 2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 960977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).