4-tert-butyl-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide

C26H27N3O2S — CID 17230402

IUPAC4-tert-butyl-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
SMILESCN(C(=O)c1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1)c1ccccc1
InChIInChI=1S/C26H27N3O2S/c1-26(2,3)20-14-10-18(11-15-20)23(30)28-25(32)27-21-16-12-19(13-17-21)24(31)29(4)22-8-6-5-7-9-22/h5-17H,1-4H3,(H2,27,28,30,32)
InChIKeyKVRHVNBASGZBOX-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.39
Rot. Bonds4

About 4-tert-butyl-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide

4-tert-butyl-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 17230402) has the molecular formula C26H27N3O2S and a molecular weight of 445.59 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
PubChem CID17230402
Molecular FormulaC26H27N3O2S
Molecular Weight445.59 g/mol
Exact Mass445.18
IUPAC Name4-tert-butyl-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
SMILESCN(C(=O)c1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1)c1ccccc1
InChIInChI=1S/C26H27N3O2S/c1-26(2,3)20-14-10-18(11-15-20)23(30)28-25(32)27-21-16-12-19(13-17-21)24(31)29(4)22-8-6-5-7-9-22/h5-17H,1-4H3,(H2,27,28,30,32)
InChIKeyKVRHVNBASGZBOX-UHFFFAOYSA-N
XLogP5.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231496
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
3-chloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17230427
4-tert-butyl-N-[methyl(phenyl)carbamothioyl]benzamide
CID 974411
2,4-dichloro-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17230375
4-(cyclopropanecarbonylcarbamothioylamino)-N-methyl-N-phenylbenzamide
CID 17230398
4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide
CID 58119294
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-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1017523
4-acetamido-N-methyl-N-phenylbenzamide
CID 669468
4-[(4-bromobenzoyl)carbamothioylamino]-N-ethyl-N-phenylbenzamide
CID 54791552

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide (CID 17230402) is 4-tert-butyl-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide is CN(C(=O)c1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1)c1ccccc1.
What is the InChIKey of 4-tert-butyl-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is KVRHVNBASGZBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2S/c1-26(2,3)20-14-10-18(11-15-20)23(30)28-25(32)27-21-16-12-19(13-17-21)24(31)29(4)22-8-6-5-7-9-22/h5-17H,1-4H3,(H2,27,28,30,32).
What are the key properties of 4-tert-butyl-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide?
4-tert-butyl-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 445.59 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-[methyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17230402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).