2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide

C27H29N3O3S — CID 17140633

IUPAC2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
SMILESCC(C)COc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C27H29N3O3S/c1-18(2)17-33-22-13-9-12-21(16-22)25(31)30-27(34)29-24-15-8-7-14-23(24)26(32)28-19(3)20-10-5-4-6-11-20/h4-16,18-19H,17H2,1-3H3,(H,28,32)(H2,29,30,31,34)
InChIKeyZFQRKEQNZVOETO-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.34
Rot. Bonds8

About 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide

2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide (PubChem CID 17140633) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
PubChem CID17140633
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
SMILESCC(C)COc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C27H29N3O3S/c1-18(2)17-33-22-13-9-12-21(16-22)25(31)30-27(34)29-24-15-8-7-14-23(24)26(32)28-19(3)20-10-5-4-6-11-20/h4-16,18-19H,17H2,1-3H3,(H,28,32)(H2,29,30,31,34)
InChIKeyZFQRKEQNZVOETO-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

2-[(3-ethoxybenzoyl)carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 4957718
2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-phenylbenzamide
CID 17140529
methyl 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17140602
2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4957132
methyl 4-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178567
3-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43878045
N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 3896462
N-methyl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17354128
N-butan-2-yl-2-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17151378
2-[(3-butan-2-yloxybenzoyl)amino]-N-(1-phenylethyl)benzamide
CID 17149781
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
4-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 43887960

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide?
The IUPAC name of 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide (CID 17140633) is 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide is CC(C)COc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC(C)c2ccccc2)c1.
What is the InChIKey of 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide?
The InChIKey is ZFQRKEQNZVOETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-18(2)17-33-22-13-9-12-21(16-22)25(31)30-27(34)29-24-15-8-7-14-23(24)26(32)28-19(3)20-10-5-4-6-11-20/h4-16,18-19H,17H2,1-3H3,(H,28,32)(H2,29,30,31,34).
What are the key properties of 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide?
2-[[3-(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 2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 17140633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).