N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-nitrobenzamide

C26H25N5O5S — CID 3484789

IUPACN-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-nitrobenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H25N5O5S/c1-26(2,3)18-12-8-16(9-13-18)22(32)27-19-14-10-17(11-15-19)23(33)29-30-25(37)28-24(34)20-6-4-5-7-21(20)31(35)36/h4-15H,1-3H3,(H,27,32)(H,29,33)(H2,28,30,34,37)
InChIKeyXHORJGXBRCSTMA-UHFFFAOYSA-N
MW519.58 g/mol
LogP4.09
Rot. Bonds5

About N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-nitrobenzamide

N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-nitrobenzamide (PubChem CID 3484789) has the molecular formula C26H25N5O5S and a molecular weight of 519.58 g/mol. Its IUPAC name is N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-nitrobenzamide
PubChem CID3484789
Molecular FormulaC26H25N5O5S
Molecular Weight519.58 g/mol
Exact Mass519.16
IUPAC NameN-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-nitrobenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H25N5O5S/c1-26(2,3)18-12-8-16(9-13-18)22(32)27-19-14-10-17(11-15-19)23(33)29-30-25(37)28-24(34)20-6-4-5-7-21(20)31(35)36/h4-15H,1-3H3,(H,27,32)(H,29,33)(H2,28,30,34,37)
InChIKeyXHORJGXBRCSTMA-UHFFFAOYSA-N
XLogP4.09
TPSA142.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

Analyze N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3484479
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
2-methyl-N-[4-[[(2-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3393738
4-tert-butyl-N-[4-[[(4-fluorobenzoyl)carbamothioylamino]carbamoyl]phenyl]benzamide
CID 5088860
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
CID 4928167
4-tert-butyl-N-[4-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
CID 17187393
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
2-nitro-N-[(4-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17339969
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17199291
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089049
2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide
CID 4923909
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 3316580

Frequently Asked Questions

What is the IUPAC name of N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-nitrobenzamide (CID 3484789) is N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-nitrobenzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(C(=O)NNC(=S)NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-nitrobenzamide?
The InChIKey is XHORJGXBRCSTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5S/c1-26(2,3)18-12-8-16(9-13-18)22(32)27-19-14-10-17(11-15-19)23(33)29-30-25(37)28-24(34)20-6-4-5-7-21(20)31(35)36/h4-15H,1-3H3,(H,27,32)(H,29,33)(H2,28,30,34,37).
What are the key properties of N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-nitrobenzamide?
N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-nitrobenzamide has a molecular weight of 519.58 g/mol, XLogP of 4.09, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 3484789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).