N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide

C29H31N3O3S — CID 17199401

IUPACN-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(C(=O)N2CCCCCC2)cc1)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C29H31N3O3S/c33-27(24-11-8-12-26(21-24)35-20-17-22-9-4-3-5-10-22)31-29(36)30-25-15-13-23(14-16-25)28(34)32-18-6-1-2-7-19-32/h3-5,8-16,21H,1-2,6-7,17-20H2,(H2,30,31,33,36)
InChIKeyFRPAOABRXXGKFT-UHFFFAOYSA-N
MW501.65 g/mol
LogP5.45
Rot. Bonds7

About N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide

N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide (PubChem CID 17199401) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
PubChem CID17199401
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC NameN-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(C(=O)N2CCCCCC2)cc1)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C29H31N3O3S/c33-27(24-11-8-12-26(21-24)35-20-17-22-9-4-3-5-10-22)31-29(36)30-25-15-13-23(14-16-25)28(34)32-18-6-1-2-7-19-32/h3-5,8-16,21H,1-2,6-7,17-20H2,(H2,30,31,33,36)
InChIKeyFRPAOABRXXGKFT-UHFFFAOYSA-N
XLogP5.45
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17199402
4-(2-phenoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168120
N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134586
N-[(4-iodophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134593
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
N-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17218517
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17134594
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134750
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17199366
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134668
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134651

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide (CID 17199401) is N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide is O=C(NC(=S)Nc1ccc(C(=O)N2CCCCCC2)cc1)c1cccc(OCCc2ccccc2)c1.
What is the InChIKey of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The InChIKey is FRPAOABRXXGKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c33-27(24-11-8-12-26(21-24)35-20-17-22-9-4-3-5-10-22)31-29(36)30-25-15-13-23(14-16-25)28(34)32-18-6-1-2-7-19-32/h3-5,8-16,21H,1-2,6-7,17-20H2,(H2,30,31,33,36).
What are the key properties of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide has a molecular weight of 501.65 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide is sourced from PubChem (CID 17199401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).