2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide

C29H34N2O3S — CID 17130333

IUPAC2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C29H34N2O3S/c1-2-3-4-10-21-34-27-16-9-8-15-26(27)28(32)31-29(35)30-24-17-19-25(20-18-24)33-22-11-14-23-12-6-5-7-13-23/h5-9,12-13,15-20H,2-4,10-11,14,21-22H2,1H3,(H2,30,31,32,35)
InChIKeyZKWMJXDNCJWOAQ-UHFFFAOYSA-N
MW490.67 g/mol
LogP6.78
Rot. Bonds13

About 2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide

2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17130333) has the molecular formula C29H34N2O3S and a molecular weight of 490.67 g/mol. Its IUPAC name is 2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
PubChem CID17130333
Molecular FormulaC29H34N2O3S
Molecular Weight490.67 g/mol
Exact Mass490.23
IUPAC Name2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(OCCCc2ccccc2)cc1
InChIInChI=1S/C29H34N2O3S/c1-2-3-4-10-21-34-27-16-9-8-15-26(27)28(32)31-29(35)30-24-17-19-25(20-18-24)33-22-11-14-23-12-6-5-7-13-23/h5-9,12-13,15-20H,2-4,10-11,14,21-22H2,1H3,(H2,30,31,32,35)
InChIKeyZKWMJXDNCJWOAQ-UHFFFAOYSA-N
XLogP6.78
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 56.78
H-Bond Donors ≤ 52
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

N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4951664
2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233730
4-heptoxy-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067139
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide
CID 17130350
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
N-(4-butoxyphenyl)-2-(2-phenylethoxy)benzamide
CID 19628186
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997
2-(2-methylpropoxy)-N-[[4-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17067134

Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide (CID 17130333) is 2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide is CCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccc(OCCCc2ccccc2)cc1.
What is the InChIKey of 2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is ZKWMJXDNCJWOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3S/c1-2-3-4-10-21-34-27-16-9-8-15-26(27)28(32)31-29(35)30-24-17-19-25(20-18-24)33-22-11-14-23-12-6-5-7-13-23/h5-9,12-13,15-20H,2-4,10-11,14,21-22H2,1H3,(H2,30,31,32,35).
What are the key properties of 2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 490.67 g/mol, XLogP of 6.78, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17130333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).