4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide

C27H29N3O3S — CID 43887960

IUPAC4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NC(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N3O3S/c1-18(2)17-33-24-15-11-22(12-16-24)26(32)30-27(34)29-23-13-9-21(10-14-23)25(31)28-19(3)20-7-5-4-6-8-20/h4-16,18-19H,17H2,1-3H3,(H,28,31)(H2,29,30,32,34)
InChIKeyCQLBUEMRAKKEDW-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.34
Rot. Bonds8

About 4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide

4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide (PubChem CID 43887960) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
PubChem CID43887960
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NC(C)c3ccccc3)cc2)cc1
InChIInChI=1S/C27H29N3O3S/c1-18(2)17-33-24-15-11-22(12-16-24)26(32)30-27(34)29-23-13-9-21(10-14-23)25(31)28-19(3)20-7-5-4-6-8-20/h4-16,18-19H,17H2,1-3H3,(H,28,31)(H2,29,30,32,34)
InChIKeyCQLBUEMRAKKEDW-UHFFFAOYSA-N
XLogP5.34
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17235735
N-[(4-anilinophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937330
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956992
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-2,2-diphenylacetamide
CID 4940733
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
N-[4-(2-methylpropoxy)phenyl]-N'-[(1R)-1-phenylethyl]oxamide
CID 40977489
2-bromo-N-[[4-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43887932
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17114635
3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43878045
N-(1-phenylethyl)-4-(3-phenylpropanoylcarbamothioylamino)benzamide
CID 43887903
2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 17140633

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide?
The IUPAC name of 4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide (CID 43887960) is 4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)NC(C)c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide?
The InChIKey is CQLBUEMRAKKEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-18(2)17-33-24-15-11-22(12-16-24)26(32)30-27(34)29-23-13-9-21(10-14-23)25(31)28-19(3)20-7-5-4-6-8-20/h4-16,18-19H,17H2,1-3H3,(H,28,31)(H2,29,30,32,34).
What are the key properties of 4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide?
4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide has a molecular weight of 475.61 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 43887960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).