N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide

C22H27N3O2S — CID 17195442

IUPACN-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESCCCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H27N3O2S/c1-4-5-14-23-20(26)17-10-12-19(13-11-17)24-22(28)25-21(27)18-8-6-16(7-9-18)15(2)3/h6-13,15H,4-5,14H2,1-3H3,(H,23,26)(H2,24,25,27,28)
InChIKeyYEUTVZAJRAEMSY-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.47
Rot. Bonds7

About N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide

N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide (PubChem CID 17195442) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
PubChem CID17195442
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
SMILESCCCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H27N3O2S/c1-4-5-14-23-20(26)17-10-12-19(13-11-17)24-22(28)25-21(27)18-8-6-16(7-9-18)15(2)3/h6-13,15H,4-5,14H2,1-3H3,(H,23,26)(H2,24,25,27,28)
InChIKeyYEUTVZAJRAEMSY-UHFFFAOYSA-N
XLogP4.47
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-acetamidophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177592
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 1016533
3-bromo-N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-methylbenzamide
CID 17195350
N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride
CID 88531052
2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid
CID 28686958
1-N-butyl-3-N-(4-propan-2-ylphenyl)benzene-1,3-dicarboxamide
CID 109051156
4-[(4-butoxybenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17218467
1-decyl-3-(4-propan-2-ylphenyl)thiourea
CID 19651185
4-[(4-methoxybenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17219121
3-[(4-bromobenzoyl)carbamothioylamino]-N-butylbenzamide
CID 54791672
3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
CID 918770
propyl 4-[[4-(butylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17195372

Frequently Asked Questions

What is the IUPAC name of N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide (CID 17195442) is N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide is CCCCNC(=O)c1ccc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
The InChIKey is YEUTVZAJRAEMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-4-5-14-23-20(26)17-10-12-19(13-11-17)24-22(28)25-21(27)18-8-6-16(7-9-18)15(2)3/h6-13,15H,4-5,14H2,1-3H3,(H,23,26)(H2,24,25,27,28).
What are the key properties of N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide?
N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide has a molecular weight of 397.54 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 17195442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).