N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide

C25H24N4O4S — CID 17232449

IUPACN-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1
InChIInChI=1S/C25H24N4O4S/c1-25(2,3)18-12-10-16(11-13-18)22(30)26-19-7-5-8-20(15-19)27-24(34)28-23(31)17-6-4-9-21(14-17)29(32)33/h4-15H,1-3H3,(H,26,30)(H2,27,28,31,34)
InChIKeyDCEWMXCELNQXQE-UHFFFAOYSA-N
MW476.56 g/mol
LogP5.27
Rot. Bonds5

About N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide

N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide (PubChem CID 17232449) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide
PubChem CID17232449
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC NameN-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1
InChIInChI=1S/C25H24N4O4S/c1-25(2,3)18-12-10-16(11-13-18)22(30)26-19-7-5-8-20(15-19)27-24(34)28-23(31)17-6-4-9-21(14-17)29(32)33/h4-15H,1-3H3,(H,26,30)(H2,27,28,31,34)
InChIKeyDCEWMXCELNQXQE-UHFFFAOYSA-N
XLogP5.27
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 55.27
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-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
3-[(4-nitrobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168227
4-tert-butyl-N-[3-[(4-iodobenzoyl)carbamothioylamino]phenyl]benzamide
CID 21169967
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013
3-nitro-N-[3-[(3-nitrobenzoyl)amino]phenyl]benzamide;hydrate
CID 45052608
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 6980482
4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17099908
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 23099206
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17232551

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide (CID 17232449) is N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1.
What is the InChIKey of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide?
The InChIKey is DCEWMXCELNQXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-25(2,3)18-12-10-16(11-13-18)22(30)26-19-7-5-8-20(15-19)27-24(34)28-23(31)17-6-4-9-21(14-17)29(32)33/h4-15H,1-3H3,(H,26,30)(H2,27,28,31,34).
What are the key properties of N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide?
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide has a molecular weight of 476.56 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 17232449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).