N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide

C28H31N3O3S — CID 26161971

IUPACN-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESCCCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)c1
InChIInChI=1S/C28H31N3O3S/c1-2-3-5-16-26(32)29-23-13-9-14-24(20-23)30-28(35)31-27(33)22-12-8-15-25(19-22)34-18-17-21-10-6-4-7-11-21/h4,6-15,19-20H,2-3,5,16-18H2,1H3,(H,29,32)(H2,30,31,33,35)
InChIKeyHJSUILDNQBDZOC-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.95
Rot. Bonds11

About N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide

N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide (PubChem CID 26161971) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
PubChem CID26161971
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC NameN-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
SMILESCCCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)c1
InChIInChI=1S/C28H31N3O3S/c1-2-3-5-16-26(32)29-23-13-9-14-24(20-23)30-28(35)31-27(33)22-12-8-15-25(19-22)34-18-17-21-10-6-4-7-11-21/h4,6-15,19-20H,2-3,5,16-18H2,1H3,(H,29,32)(H2,30,31,33,35)
InChIKeyHJSUILDNQBDZOC-UHFFFAOYSA-N
XLogP5.95
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 26161976
N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142390
N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134563
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17232553
N-(2-methoxyethyl)-3-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219345
4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188641
3-bromo-N-[(3-hexoxyphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17094955
3-phenylmethoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779899
N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]-3-propoxybenzamide
CID 17109659
3-[(3-butoxybenzoyl)carbamothioylamino]-N-ethylbenzamide
CID 17230964

Frequently Asked Questions

What is the IUPAC name of N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide (CID 26161971) is N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide is CCCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccc(OCCc3ccccc3)c2)c1.
What is the InChIKey of N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
The InChIKey is HJSUILDNQBDZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-2-3-5-16-26(32)29-23-13-9-14-24(20-23)30-28(35)31-27(33)22-12-8-15-25(19-22)34-18-17-21-10-6-4-7-11-21/h4,6-15,19-20H,2-3,5,16-18H2,1H3,(H,29,32)(H2,30,31,33,35).
What are the key properties of N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide?
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide has a molecular weight of 489.64 g/mol, XLogP of 5.95, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide is sourced from PubChem (CID 26161971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).