1-cyclohexyl-3-[1-(4-ethoxyphenyl)ethyl]thiourea

C17H26N2OS — CID 2954880

IUPAC1-cyclohexyl-3-[1-(4-ethoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc(C(C)NC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C17H26N2OS/c1-3-20-16-11-9-14(10-12-16)13(2)18-17(21)19-15-7-5-4-6-8-15/h9-13,15H,3-8H2,1-2H3,(H2,18,19,21)
InChIKeyJOJHJLFVPMHXSV-UHFFFAOYSA-N
MW306.48 g/mol
LogP3.94
Rot. Bonds5

About 1-cyclohexyl-3-[1-(4-ethoxyphenyl)ethyl]thiourea

1-cyclohexyl-3-[1-(4-ethoxyphenyl)ethyl]thiourea (PubChem CID 2954880) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is 1-cyclohexyl-3-[1-(4-ethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[1-(4-ethoxyphenyl)ethyl]thiourea
PubChem CID2954880
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name1-cyclohexyl-3-[1-(4-ethoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc(C(C)NC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C17H26N2OS/c1-3-20-16-11-9-14(10-12-16)13(2)18-17(21)19-15-7-5-4-6-8-15/h9-13,15H,3-8H2,1-2H3,(H2,18,19,21)
InChIKeyJOJHJLFVPMHXSV-UHFFFAOYSA-N
XLogP3.94
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[1-(4-ethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[1-(4-ethoxyphenyl)ethyl]thiourea (CID 2954880) is 1-cyclohexyl-3-[1-(4-ethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[1-(4-ethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[1-(4-ethoxyphenyl)ethyl]thiourea is CCOc1ccc(C(C)NC(=S)NC2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[1-(4-ethoxyphenyl)ethyl]thiourea?
The InChIKey is JOJHJLFVPMHXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-3-20-16-11-9-14(10-12-16)13(2)18-17(21)19-15-7-5-4-6-8-15/h9-13,15H,3-8H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-cyclohexyl-3-[1-(4-ethoxyphenyl)ethyl]thiourea?
1-cyclohexyl-3-[1-(4-ethoxyphenyl)ethyl]thiourea has a molecular weight of 306.48 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[1-(4-ethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 2954880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).