N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide

C19H20N4O4S — CID 17201421

IUPACN-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide
SMILESCCC(C)NC(=O)c1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N4O4S/c1-3-12(2)20-17(24)13-4-8-15(9-5-13)21-19(28)22-18(25)14-6-10-16(11-7-14)23(26)27/h4-12H,3H2,1-2H3,(H,20,24)(H2,21,22,25,28)
InChIKeyOYISJZHGVAFCGR-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.25
Rot. Bonds6

About N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide

N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide (PubChem CID 17201421) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide
PubChem CID17201421
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC NameN-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide
SMILESCCC(C)NC(=O)c1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N4O4S/c1-3-12(2)20-17(24)13-4-8-15(9-5-13)21-19(28)22-18(25)14-6-10-16(11-7-14)23(26)27/h4-12H,3H2,1-2H3,(H,20,24)(H2,21,22,25,28)
InChIKeyOYISJZHGVAFCGR-UHFFFAOYSA-N
XLogP3.25
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.25
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

4-[(4-bromobenzoyl)carbamothioylamino]-N-butan-2-ylbenzamide
CID 54791779
N-[[4-(hydrazinecarbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 10043987
N-[4-(butan-2-ylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 17201208
N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 3470805
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
3,4,5-triethoxy-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 2899794
tert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate
CID 139669943
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089049
3-bromo-N-[[4-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17201480
2-[(4-nitrobenzoyl)carbamothioylamino]propanoic acid
CID 15366369
4-acetamido-N-butan-2-ylbenzamide
CID 4540233
N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 17179803

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide (CID 17201421) is N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide is CCC(C)NC(=O)c1ccc(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide?
The InChIKey is OYISJZHGVAFCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-3-12(2)20-17(24)13-4-8-15(9-5-13)21-19(28)22-18(25)14-6-10-16(11-7-14)23(26)27/h4-12H,3H2,1-2H3,(H,20,24)(H2,21,22,25,28).
What are the key properties of N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide?
N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide has a molecular weight of 400.46 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 17201421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).