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

C16H16N4O3S — CID 4991494

IUPAC2,4-dimethyl-N-[(4-nitroanilino)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)NNc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C16H16N4O3S/c1-10-3-8-14(11(2)9-10)15(21)17-16(24)19-18-12-4-6-13(7-5-12)20(22)23/h3-9,18H,1-2H3,(H2,17,19,21,24)
InChIKeyVQSSCDUGQDMJET-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.84
Rot. Bonds4

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

2,4-dimethyl-N-[(4-nitroanilino)carbamothioyl]benzamide (PubChem CID 4991494) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 2,4-dimethyl-N-[(4-nitroanilino)carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[(4-nitroanilino)carbamothioyl]benzamide
PubChem CID4991494
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name2,4-dimethyl-N-[(4-nitroanilino)carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)NNc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C16H16N4O3S/c1-10-3-8-14(11(2)9-10)15(21)17-16(24)19-18-12-4-6-13(7-5-12)20(22)23/h3-9,18H,1-2H3,(H2,17,19,21,24)
InChIKeyVQSSCDUGQDMJET-UHFFFAOYSA-N
XLogP2.84
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.84
H-Bond Donors ≤ 53
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-(anilinocarbamothioyl)-2,4-dimethylbenzamide
CID 961028
1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea
CID 8616415
2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 960977
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 3269820
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 5197622
N-[[[4-(2,4-dimethylanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-nitrobenzamide
CID 5089227
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide
CID 3528413
3-bromo-4-ethoxy-N-[(4-nitroanilino)carbamothioyl]benzamide
CID 3952129
N-[1-(2,4-dimethylphenyl)ethylideneamino]-4-nitroaniline
CID 3579160
N-[(4-chloro-2-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 2949905
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089049
3-nitro-N-[(4-nitroanilino)carbamothioyl]-4-piperidin-1-ylbenzamide
CID 17104210

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[(4-nitroanilino)carbamothioyl]benzamide?
The IUPAC name of 2,4-dimethyl-N-[(4-nitroanilino)carbamothioyl]benzamide (CID 4991494) is 2,4-dimethyl-N-[(4-nitroanilino)carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dimethyl-N-[(4-nitroanilino)carbamothioyl]benzamide?
The canonical SMILES for 2,4-dimethyl-N-[(4-nitroanilino)carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)NNc2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of 2,4-dimethyl-N-[(4-nitroanilino)carbamothioyl]benzamide?
The InChIKey is VQSSCDUGQDMJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-10-3-8-14(11(2)9-10)15(21)17-16(24)19-18-12-4-6-13(7-5-12)20(22)23/h3-9,18H,1-2H3,(H2,17,19,21,24).
What are the key properties of 2,4-dimethyl-N-[(4-nitroanilino)carbamothioyl]benzamide?
2,4-dimethyl-N-[(4-nitroanilino)carbamothioyl]benzamide has a molecular weight of 344.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[(4-nitroanilino)carbamothioyl]benzamide is sourced from PubChem (CID 4991494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).