1-cyclohexyl-3-[1-(3,4-diethoxyphenyl)ethyl]thiourea

C19H30N2O2S — CID 4841092

IUPAC1-cyclohexyl-3-[1-(3,4-diethoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc(C(C)NC(=S)NC2CCCCC2)cc1OCC
InChIInChI=1S/C19H30N2O2S/c1-4-22-17-12-11-15(13-18(17)23-5-2)14(3)20-19(24)21-16-9-7-6-8-10-16/h11-14,16H,4-10H2,1-3H3,(H2,20,21,24)
InChIKeyXEWHYZLUJBINKU-UHFFFAOYSA-N
MW350.53 g/mol
LogP4.34
Rot. Bonds7

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

1-cyclohexyl-3-[1-(3,4-diethoxyphenyl)ethyl]thiourea (PubChem CID 4841092) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 1-cyclohexyl-3-[1-(3,4-diethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[1-(3,4-diethoxyphenyl)ethyl]thiourea
PubChem CID4841092
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name1-cyclohexyl-3-[1-(3,4-diethoxyphenyl)ethyl]thiourea
SMILESCCOc1ccc(C(C)NC(=S)NC2CCCCC2)cc1OCC
InChIInChI=1S/C19H30N2O2S/c1-4-22-17-12-11-15(13-18(17)23-5-2)14(3)20-19(24)21-16-9-7-6-8-10-16/h11-14,16H,4-10H2,1-3H3,(H2,20,21,24)
InChIKeyXEWHYZLUJBINKU-UHFFFAOYSA-N
XLogP4.34
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3,4-diethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[1-(3,4-diethoxyphenyl)ethyl]thiourea (CID 4841092) is 1-cyclohexyl-3-[1-(3,4-diethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[1-(3,4-diethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[1-(3,4-diethoxyphenyl)ethyl]thiourea is CCOc1ccc(C(C)NC(=S)NC2CCCCC2)cc1OCC.
What is the InChIKey of 1-cyclohexyl-3-[1-(3,4-diethoxyphenyl)ethyl]thiourea?
The InChIKey is XEWHYZLUJBINKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-4-22-17-12-11-15(13-18(17)23-5-2)14(3)20-19(24)21-16-9-7-6-8-10-16/h11-14,16H,4-10H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-cyclohexyl-3-[1-(3,4-diethoxyphenyl)ethyl]thiourea?
1-cyclohexyl-3-[1-(3,4-diethoxyphenyl)ethyl]thiourea has a molecular weight of 350.53 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[1-(3,4-diethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 4841092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).