N-cyclohexyl-4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide

C29H31N3O3S — CID 28587936

IUPACN-cyclohexyl-4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
SMILESO=C(NC(=S)Nc1ccc(C(=O)NC2CCCCC2)cc1)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C29H31N3O3S/c33-27(30-24-9-5-2-6-10-24)22-11-15-25(16-12-22)31-29(36)32-28(34)23-13-17-26(18-14-23)35-20-19-21-7-3-1-4-8-21/h1,3-4,7-8,11-18,24H,2,5-6,9-10,19-20H2,(H,30,33)(H2,31,32,34,36)
InChIKeyFQZFAIKDIIINFT-UHFFFAOYSA-N
MW501.65 g/mol
LogP5.50
Rot. Bonds8

About N-cyclohexyl-4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide

N-cyclohexyl-4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 28587936) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is N-cyclohexyl-4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID28587936
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC NameN-cyclohexyl-4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
SMILESO=C(NC(=S)Nc1ccc(C(=O)NC2CCCCC2)cc1)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C29H31N3O3S/c33-27(30-24-9-5-2-6-10-24)22-11-15-25(16-12-22)31-29(36)32-28(34)23-13-17-26(18-14-23)35-20-19-21-7-3-1-4-8-21/h1,3-4,7-8,11-18,24H,2,5-6,9-10,19-20H2,(H,30,33)(H2,31,32,34,36)
InChIKeyFQZFAIKDIIINFT-UHFFFAOYSA-N
XLogP5.50
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.50
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-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
4-fluoro-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067103
N-cyclohexyl-4-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 43878562
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956828
4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067139
N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956992
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 17137888
2-chloro-N-cyclohexyl-5-[[4-(2-phenylethoxy)benzoyl]amino]benzamide
CID 17188525
N-[[(2-cyclohexylacetyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 138391727
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837
N-cyclohexyl-2-[(4-hexoxybenzoyl)carbamothioylamino]benzamide
CID 4934066

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of N-cyclohexyl-4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide (CID 28587936) is N-cyclohexyl-4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-cyclohexyl-4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-cyclohexyl-4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide is O=C(NC(=S)Nc1ccc(C(=O)NC2CCCCC2)cc1)c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of N-cyclohexyl-4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is FQZFAIKDIIINFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c33-27(30-24-9-5-2-6-10-24)22-11-15-25(16-12-22)31-29(36)32-28(34)23-13-17-26(18-14-23)35-20-19-21-7-3-1-4-8-21/h1,3-4,7-8,11-18,24H,2,5-6,9-10,19-20H2,(H,30,33)(H2,31,32,34,36).
What are the key properties of N-cyclohexyl-4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
N-cyclohexyl-4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 501.65 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 28587936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).