1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea

C16H16N4O3S — CID 7988155

IUPAC1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea
SMILESCCc1ccc(NC(=S)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N4O3S/c1-2-11-3-7-13(8-4-11)17-16(24)19-18-15(21)12-5-9-14(10-6-12)20(22)23/h3-10H,2H2,1H3,(H,18,21)(H2,17,19,24)
InChIKeyOEQCWZXXPSYWDU-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.79
Rot. Bonds4

About 1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea

1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea (PubChem CID 7988155) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea
PubChem CID7988155
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Name1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea
SMILESCCc1ccc(NC(=S)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N4O3S/c1-2-11-3-7-13(8-4-11)17-16(24)19-18-15(21)12-5-9-14(10-6-12)20(22)23/h3-10H,2H2,1H3,(H,18,21)(H2,17,19,24)
InChIKeyOEQCWZXXPSYWDU-UHFFFAOYSA-N
XLogP2.79
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.79
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

N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089049
1-(4-ethylphenyl)-3-[[4-(phenoxymethyl)benzoyl]amino]thiourea
CID 8616375
4-ethyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 78780603
N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 3470805
4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17099908
N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]pentanamide
CID 17187409
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834702
1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea
CID 8017344
1-[(2,4-dimethylbenzoyl)amino]-3-(4-nitrophenyl)thiourea
CID 8616415
2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5241566
N-[[4-(hydrazinecarbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 10043987

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea (CID 7988155) is 1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea is CCc1ccc(NC(=S)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea?
The InChIKey is OEQCWZXXPSYWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-2-11-3-7-13(8-4-11)17-16(24)19-18-15(21)12-5-9-14(10-6-12)20(22)23/h3-10H,2H2,1H3,(H,18,21)(H2,17,19,24).
What are the key properties of 1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea?
1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea has a molecular weight of 344.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[(4-nitrobenzoyl)amino]thiourea is sourced from PubChem (CID 7988155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).