1-(3-hexoxyphenyl)-3-phenylthiourea

C19H24N2OS — CID 17094723

IUPAC1-(3-hexoxyphenyl)-3-phenylthiourea
SMILESCCCCCCOc1cccc(NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C19H24N2OS/c1-2-3-4-8-14-22-18-13-9-12-17(15-18)21-19(23)20-16-10-6-5-7-11-16/h5-7,9-13,15H,2-4,8,14H2,1H3,(H2,20,21,23)
InChIKeyDNDDUEMKUJOLGX-UHFFFAOYSA-N
MW328.48 g/mol
LogP5.45
Rot. Bonds8

About 1-(3-hexoxyphenyl)-3-phenylthiourea

1-(3-hexoxyphenyl)-3-phenylthiourea (PubChem CID 17094723) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 1-(3-hexoxyphenyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(3-hexoxyphenyl)-3-phenylthiourea
PubChem CID17094723
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name1-(3-hexoxyphenyl)-3-phenylthiourea
SMILESCCCCCCOc1cccc(NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C19H24N2OS/c1-2-3-4-8-14-22-18-13-9-12-17(15-18)21-19(23)20-16-10-6-5-7-11-16/h5-7,9-13,15H,2-4,8,14H2,1H3,(H2,20,21,23)
InChIKeyDNDDUEMKUJOLGX-UHFFFAOYSA-N
XLogP5.45
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-phenyl-3-(3-propoxyphenyl)thiourea
CID 17096649
1-(3-ethoxyphenyl)-3-phenylthiourea
CID 3249532
N-[(3-heptoxyphenyl)carbamothioyl]tetradecanamide
CID 54791342
N-[(3-hexoxyphenyl)carbamothioyl]-4-phenylbenzamide
CID 17094873
N-[(3-butoxyphenyl)carbamothioyl]octanamide
CID 17095226
(3-hexoxyphenyl)urea
CID 102387253
N-[(3-hexoxyphenyl)carbamothioyl]-4-methylbenzamide
CID 17094900
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123562
2-[(3-undecoxyphenyl)carbamoyl]benzoic acid
CID 51001454
N,N'-bis(3-hexoxyphenyl)nonanediamide
CID 17094975
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971

Frequently Asked Questions

What is the IUPAC name of 1-(3-hexoxyphenyl)-3-phenylthiourea?
The IUPAC name of 1-(3-hexoxyphenyl)-3-phenylthiourea (CID 17094723) is 1-(3-hexoxyphenyl)-3-phenylthiourea.
What is the SMILES notation for 1-(3-hexoxyphenyl)-3-phenylthiourea?
The canonical SMILES for 1-(3-hexoxyphenyl)-3-phenylthiourea is CCCCCCOc1cccc(NC(=S)Nc2ccccc2)c1.
What is the InChIKey of 1-(3-hexoxyphenyl)-3-phenylthiourea?
The InChIKey is DNDDUEMKUJOLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-2-3-4-8-14-22-18-13-9-12-17(15-18)21-19(23)20-16-10-6-5-7-11-16/h5-7,9-13,15H,2-4,8,14H2,1H3,(H2,20,21,23).
What are the key properties of 1-(3-hexoxyphenyl)-3-phenylthiourea?
1-(3-hexoxyphenyl)-3-phenylthiourea has a molecular weight of 328.48 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hexoxyphenyl)-3-phenylthiourea is sourced from PubChem (CID 17094723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).