4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide

C16H15N3O3S — CID 17099908

IUPAC4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
SMILESCCc1ccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15N3O3S/c1-2-11-6-8-12(9-7-11)15(20)18-16(23)17-13-4-3-5-14(10-13)19(21)22/h3-10H,2H2,1H3,(H2,17,18,20,23)
InChIKeyMXMWQHUDZLRAAG-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.28
Rot. Bonds4

About 4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide

4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide (PubChem CID 17099908) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
PubChem CID17099908
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
SMILESCCc1ccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15N3O3S/c1-2-11-6-8-12(9-7-11)15(20)18-16(23)17-13-4-3-5-14(10-13)19(21)22/h3-10H,2H2,1H3,(H2,17,18,20,23)
InChIKeyMXMWQHUDZLRAAG-UHFFFAOYSA-N
XLogP3.28
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.28
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

4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 2288945
3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17223003
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17232449
4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17099913
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate
CID 134110152
2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 960977
4-[[(3-nitrophenyl)carbamothioylamino]methyl]benzoic acid
CID 17383830
6-hydroxy-5-methyl-N-[(3-nitrophenyl)carbamothioyl]naphthalene-2-carboxamide
CID 59937378
2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 90205312
5-(4-nitrophenyl)-N-[(3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3567710

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide (CID 17099908) is 4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide is CCc1ccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is MXMWQHUDZLRAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-2-11-6-8-12(9-7-11)15(20)18-16(23)17-13-4-3-5-14(10-13)19(21)22/h3-10H,2H2,1H3,(H2,17,18,20,23).
What are the key properties of 4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide?
4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 329.38 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17099908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).