N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide

C19H20N4O5S — CID 26160705

IUPACN-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide
SMILESCOCCCNC(=O)c1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H20N4O5S/c1-28-10-4-9-20-17(24)13-5-2-7-15(11-13)21-19(29)22-18(25)14-6-3-8-16(12-14)23(26)27/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,20,24)(H2,21,22,25,29)
InChIKeyNJGNDSMBYGMSES-UHFFFAOYSA-N
MW416.46 g/mol
LogP2.49
Rot. Bonds8

About N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide

N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide (PubChem CID 26160705) has the molecular formula C19H20N4O5S and a molecular weight of 416.46 g/mol. Its IUPAC name is N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide
PubChem CID26160705
Molecular FormulaC19H20N4O5S
Molecular Weight416.46 g/mol
Exact Mass416.12
IUPAC NameN-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide
SMILESCOCCCNC(=O)c1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C19H20N4O5S/c1-28-10-4-9-20-17(24)13-5-2-7-15(11-13)21-19(29)22-18(25)14-6-3-8-16(12-14)23(26)27/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,20,24)(H2,21,22,25,29)
InChIKeyNJGNDSMBYGMSES-UHFFFAOYSA-N
XLogP2.49
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)amino]benzamide
CID 26160071
3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17223003
3-[(4-bromobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 54791466
3-[(4-fluorobenzoyl)carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 26160748
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
N-(3-methoxypropyl)-3-[(3-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 26160870
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
3-bromo-4-ethoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160845
4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 2288945
N-[4-(2-methoxyethylcarbamoyl)phenyl]-3-nitrobenzamide
CID 17218194
N-[(4-hexoxyphenyl)carbamothioyl]-3-nitrobenzamide
CID 4939479
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17232449

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide (CID 26160705) is N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide is COCCCNC(=O)c1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide?
The InChIKey is NJGNDSMBYGMSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S/c1-28-10-4-9-20-17(24)13-5-2-7-15(11-13)21-19(29)22-18(25)14-6-3-8-16(12-14)23(26)27/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,20,24)(H2,21,22,25,29).
What are the key properties of N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide?
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide has a molecular weight of 416.46 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 26160705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).