2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide

C18H18N4O4S — CID 4946023

IUPAC2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O4S/c1-2-11-19-16(23)12-7-3-5-9-14(12)20-18(27)21-17(24)13-8-4-6-10-15(13)22(25)26/h3-10H,2,11H2,1H3,(H,19,23)(H2,20,21,24,27)
InChIKeyPSVCDJGFVXORQY-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.86
Rot. Bonds6

About 2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide

2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide (PubChem CID 4946023) has the molecular formula C18H18N4O4S and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide.

Molecular Properties

Compound Name2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
PubChem CID4946023
Molecular FormulaC18H18N4O4S
Molecular Weight386.43 g/mol
Exact Mass386.10
IUPAC Name2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
SMILESCCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H18N4O4S/c1-2-11-19-16(23)12-7-3-5-9-14(12)20-18(27)21-17(24)13-8-4-6-10-15(13)22(25)26/h3-10H,2,11H2,1H3,(H,19,23)(H2,20,21,24,27)
InChIKeyPSVCDJGFVXORQY-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

2-[(2-nitrobenzoyl)carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4929909
N-benzyl-2-[(2-nitrobenzoyl)carbamothioylamino]benzamide
CID 4930570
N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 898993
N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide
CID 2940125
N-[(2-bromophenyl)carbamothioyl]-2-nitrobenzamide
CID 2207930
N-(heptylcarbamothioyl)-2-nitrobenzamide
CID 3498577
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 23855649
3-methyl-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750889
4-methyl-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate
CID 2294131
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 19628513
2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 924125

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide?
The IUPAC name of 2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide (CID 4946023) is 2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide.
What is the SMILES notation for 2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide?
The canonical SMILES for 2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide is CCCNC(=O)c1ccccc1NC(=S)NC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide?
The InChIKey is PSVCDJGFVXORQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4S/c1-2-11-19-16(23)12-7-3-5-9-14(12)20-18(27)21-17(24)13-8-4-6-10-15(13)22(25)26/h3-10H,2,11H2,1H3,(H,19,23)(H2,20,21,24,27).
What are the key properties of 2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide?
2-[(2-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 2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide is sourced from PubChem (CID 4946023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).