1-(4-hexoxy-2-methylphenyl)-3-(4-methylphenyl)sulfanylurea

C21H28N2O2S — CID 167203697

IUPAC1-(4-hexoxy-2-methylphenyl)-3-(4-methylphenyl)sulfanylurea
SMILESCCCCCCOc1ccc(NC(=O)NSc2ccc(C)cc2)c(C)c1
InChIInChI=1S/C21H28N2O2S/c1-4-5-6-7-14-25-18-10-13-20(17(3)15-18)22-21(24)23-26-19-11-8-16(2)9-12-19/h8-13,15H,4-7,14H2,1-3H3,(H2,22,23,24)
InChIKeyOIHNWGCTMVYWMI-UHFFFAOYSA-N
MW372.53 g/mol
LogP6.09
Rot. Bonds9

About 1-(4-hexoxy-2-methylphenyl)-3-(4-methylphenyl)sulfanylurea

1-(4-hexoxy-2-methylphenyl)-3-(4-methylphenyl)sulfanylurea (PubChem CID 167203697) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-(4-hexoxy-2-methylphenyl)-3-(4-methylphenyl)sulfanylurea.

Molecular Properties

Compound Name1-(4-hexoxy-2-methylphenyl)-3-(4-methylphenyl)sulfanylurea
PubChem CID167203697
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name1-(4-hexoxy-2-methylphenyl)-3-(4-methylphenyl)sulfanylurea
SMILESCCCCCCOc1ccc(NC(=O)NSc2ccc(C)cc2)c(C)c1
InChIInChI=1S/C21H28N2O2S/c1-4-5-6-7-14-25-18-10-13-20(17(3)15-18)22-21(24)23-26-19-11-8-16(2)9-12-19/h8-13,15H,4-7,14H2,1-3H3,(H2,22,23,24)
InChIKeyOIHNWGCTMVYWMI-UHFFFAOYSA-N
XLogP6.09
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-[(4-butoxy-2-methylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
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(2R)-2-[(4-butoxy-2-methylphenyl)carbamoylamino]-N-ethylpropanamide
CID 95280435
3-amino-N-(4-butoxy-2-methylphenyl)propanamide
CID 39353448
1-(1-hydroxypentan-3-yl)-3-(2-methyl-4-propoxyphenyl)urea
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1-(4-butoxy-2-methylphenyl)-3-(4-hydroxycyclohexyl)urea
CID 60554326
1-(4-butoxy-2-methylphenyl)-3-[(4-fluorophenyl)methyl]urea
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CID 47326596
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CID 19170785

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexoxy-2-methylphenyl)-3-(4-methylphenyl)sulfanylurea?
The IUPAC name of 1-(4-hexoxy-2-methylphenyl)-3-(4-methylphenyl)sulfanylurea (CID 167203697) is 1-(4-hexoxy-2-methylphenyl)-3-(4-methylphenyl)sulfanylurea.
What is the SMILES notation for 1-(4-hexoxy-2-methylphenyl)-3-(4-methylphenyl)sulfanylurea?
The canonical SMILES for 1-(4-hexoxy-2-methylphenyl)-3-(4-methylphenyl)sulfanylurea is CCCCCCOc1ccc(NC(=O)NSc2ccc(C)cc2)c(C)c1.
What is the InChIKey of 1-(4-hexoxy-2-methylphenyl)-3-(4-methylphenyl)sulfanylurea?
The InChIKey is OIHNWGCTMVYWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-4-5-6-7-14-25-18-10-13-20(17(3)15-18)22-21(24)23-26-19-11-8-16(2)9-12-19/h8-13,15H,4-7,14H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(4-hexoxy-2-methylphenyl)-3-(4-methylphenyl)sulfanylurea?
1-(4-hexoxy-2-methylphenyl)-3-(4-methylphenyl)sulfanylurea has a molecular weight of 372.53 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexoxy-2-methylphenyl)-3-(4-methylphenyl)sulfanylurea is sourced from PubChem (CID 167203697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).