N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide

C25H25N3O2S — CID 1348500

IUPACN-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H25N3O2S/c1-25(2,3)19-11-9-18(10-12-19)22(29)26-20-13-15-21(16-14-20)27-24(31)28-23(30)17-7-5-4-6-8-17/h4-16H,1-3H3,(H,26,29)(H2,27,28,30,31)
InChIKeyIYSBJGSUUVZMOX-UHFFFAOYSA-N
MW431.56 g/mol
LogP5.36
Rot. Bonds4

About N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide

N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide (PubChem CID 1348500) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
PubChem CID1348500
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC NameN-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccccc3)cc2)cc1
InChIInChI=1S/C25H25N3O2S/c1-25(2,3)19-11-9-18(10-12-19)22(29)26-20-13-15-21(16-14-20)27-24(31)28-23(30)17-7-5-4-6-8-17/h4-16H,1-3H3,(H,26,29)(H2,27,28,30,31)
InChIKeyIYSBJGSUUVZMOX-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

N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide
CID 58119294
N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 979162
4-tert-butyl-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17230402
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126
4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1017523
4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231496
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17115940
N-(4-tert-butylphenyl)-4-phenylbenzamide
CID 7914209
4-tert-butyl-N-[3-[(4-iodobenzoyl)carbamothioylamino]phenyl]benzamide
CID 21169967
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]-4-tert-butylbenzamide
CID 23101013

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide?
The IUPAC name of N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide (CID 1348500) is N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)Nc2ccc(NC(=S)NC(=O)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide?
The InChIKey is IYSBJGSUUVZMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c1-25(2,3)19-11-9-18(10-12-19)22(29)26-20-13-15-21(16-14-20)27-24(31)28-23(30)17-7-5-4-6-8-17/h4-16H,1-3H3,(H,26,29)(H2,27,28,30,31).
What are the key properties of N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide?
N-[4-(benzoylcarbamothioylamino)phenyl]-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-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide is sourced from PubChem (CID 1348500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).