3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide

C18H18N4O4S — CID 17223003

IUPAC3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H18N4O4S/c1-2-9-19-16(23)12-5-3-7-14(10-12)20-18(27)21-17(24)13-6-4-8-15(11-13)22(25)26/h3-8,10-11H,2,9H2,1H3,(H,19,23)(H2,20,21,24,27)
InChIKeyIUPIJDTWNOPLTR-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.86
Rot. Bonds6

About 3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide

3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide (PubChem CID 17223003) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide.

Molecular Properties

Compound Name3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
PubChem CID17223003
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H18N4O4S/c1-2-9-19-16(23)12-5-3-7-14(10-12)20-18(27)21-17(24)13-6-4-8-15(11-13)22(25)26/h3-8,10-11H,2,9H2,1H3,(H,19,23)(H2,20,21,24,27)
InChIKeyIUPIJDTWNOPLTR-UHFFFAOYSA-N
XLogP2.86
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.86
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-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide
CID 26160705
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17099908
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17232449
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)amino]benzamide
CID 26160071
3-bromo-4-methoxy-N-[[3-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17223018
3-bromo-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 54791512
3-[(4-propan-2-yloxybenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17223070
4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 2288945
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 17222089
N-[(4-hexoxyphenyl)carbamothioyl]-3-nitrobenzamide
CID 4939479

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide?
The IUPAC name of 3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide (CID 17223003) is 3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide.
What is the SMILES notation for 3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide?
The canonical SMILES for 3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide is CCCNC(=O)c1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide?
The InChIKey is IUPIJDTWNOPLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-2-9-19-16(23)12-5-3-7-14(10-12)20-18(27)21-17(24)13-6-4-8-15(11-13)22(25)26/h3-8,10-11H,2,9H2,1H3,(H,19,23)(H2,20,21,24,27).
What are the key properties of 3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide?
3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide has a molecular weight of 386.43 g/mol, XLogP of 2.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide is sourced from PubChem (CID 17223003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).