N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide

C25H25N3O2S — CID 1340575

IUPACN-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C25H25N3O2S/c1-25(2,3)19-14-12-18(13-15-19)23(30)28-24(31)27-21-11-7-10-20(16-21)26-22(29)17-8-5-4-6-9-17/h4-16H,1-3H3,(H,26,29)(H2,27,28,30,31)
InChIKeyUFVBCJJKAOMCOE-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.36
Rot. Bonds4

About N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide

N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide (PubChem CID 1340575) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
PubChem CID1340575
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC NameN-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1
InChIInChI=1S/C25H25N3O2S/c1-25(2,3)19-14-12-18(13-15-19)23(30)28-24(31)27-21-11-7-10-20(16-21)26-22(29)17-8-5-4-6-9-17/h4-16H,1-3H3,(H,26,29)(H2,27,28,30,31)
InChIKeyUFVBCJJKAOMCOE-UHFFFAOYSA-N
XLogP5.36
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
4-tert-butyl-N-[3-[(4-iodobenzoyl)carbamothioylamino]phenyl]benzamide
CID 21169967
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17232551
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 23099208
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoate
CID 6980482
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-iodobenzamide
CID 17232445
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 23099206
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-nitrobenzamide
CID 17232449
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17232553
4-tert-butyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide
CID 26164219

Frequently Asked Questions

What is the IUPAC name of N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide?
The IUPAC name of N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide (CID 1340575) is N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc1.
What is the InChIKey of N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide?
The InChIKey is UFVBCJJKAOMCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-25(2,3)19-14-12-18(13-15-19)23(30)28-24(31)27-21-11-7-10-20(16-21)26-22(29)17-8-5-4-6-9-17/h4-16H,1-3H3,(H,26,29)(H2,27,28,30,31).
What are the key properties of N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide?
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide has a molecular weight of 431.56 g/mol, XLogP of 5.36, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide is sourced from PubChem (CID 1340575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).