1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea

C16H16N4O3S — CID 8616415

IUPAC1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea
SMILESCc1ccc(C(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C16H16N4O3S/c1-10-3-8-14(11(2)9-10)15(21)18-19-16(24)17-12-4-6-13(7-5-12)20(22)23/h3-9H,1-2H3,(H,18,21)(H2,17,19,24)
InChIKeyCZAGAWBINIFDFE-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.84
Rot. Bonds3

About 1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea

1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea (PubChem CID 8616415) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea
PubChem CID8616415
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea
SMILESCc1ccc(C(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C16H16N4O3S/c1-10-3-8-14(11(2)9-10)15(21)18-19-16(24)17-12-4-6-13(7-5-12)20(22)23/h3-9H,1-2H3,(H,18,21)(H2,17,19,24)
InChIKeyCZAGAWBINIFDFE-UHFFFAOYSA-N
XLogP2.84
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
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 ≤ 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

2,4-dimethyl-N-[(4-nitroanilino)carbamothioyl]benzamide
CID 4991494
2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 960977
[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7373332
1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea
CID 7988155
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,4-dimethylbenzamide
CID 3528413
1-[(2,4-dimethylbenzoyl)amino]-3-(2-methylphenyl)thiourea
CID 8616409
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 5197622
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 3269820
1-[(1R)-1-(2,5-dimethylphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 7470087
1-(4-fluorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea
CID 9469568
1-(4-chlorophenyl)-3-[(3-methyl-4-nitrobenzoyl)amino]thiourea
CID 9469143
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089049

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea (CID 8616415) is 1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea is Cc1ccc(C(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea?
The InChIKey is CZAGAWBINIFDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-10-3-8-14(11(2)9-10)15(21)18-19-16(24)17-12-4-6-13(7-5-12)20(22)23/h3-9H,1-2H3,(H,18,21)(H2,17,19,24).
What are the key properties of 1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea?
1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea has a molecular weight of 344.40 g/mol, XLogP of 2.84, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 8616415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).