4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide

C22H27N3O2S — CID 1017523

IUPAC4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESCC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H27N3O2S/c1-14(2)19(26)23-17-10-12-18(13-11-17)24-21(28)25-20(27)15-6-8-16(9-7-15)22(3,4)5/h6-14H,1-5H3,(H,23,26)(H2,24,25,27,28)
InChIKeyBRWAJDBGZFTAQH-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.71
Rot. Bonds4

About 4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide

4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 1017523) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID1017523
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESCC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H27N3O2S/c1-14(2)19(26)23-17-10-12-18(13-11-17)24-21(28)25-20(27)15-6-8-16(9-7-15)22(3,4)5/h6-14H,1-5H3,(H,23,26)(H2,24,25,27,28)
InChIKeyBRWAJDBGZFTAQH-UHFFFAOYSA-N
XLogP4.71
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.71
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-(4-tert-butylphenyl)-4-(2-methylpropanoylamino)benzamide
CID 39088297
4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1295042
N-[4-[[(4-tert-butylbenzoyl)amino]carbamoyl]phenyl]-2-methylpropanamide
CID 4925295
4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 3775032
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231496
methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178749
N-[4-(acetylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 979162
4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 90932943
4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide
CID 58119294
1-N,4-N-bis[4-(2-methylpropanoylamino)phenyl]benzene-1,4-dicarboxamide
CID 17188207

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide (CID 1017523) is 4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide is CC(C)C(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is BRWAJDBGZFTAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-14(2)19(26)23-17-10-12-18(13-11-17)24-21(28)25-20(27)15-6-8-16(9-7-15)22(3,4)5/h6-14H,1-5H3,(H,23,26)(H2,24,25,27,28).
What are the key properties of 4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide?
4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 397.54 g/mol, XLogP of 4.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1017523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).