3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea

C22H37N3OS — CID 3586511

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESS=C(NCCC1=CCCCC1)N(CCN1CCOCC1)CC1CC=CCC1
InChIInChI=1S/C22H37N3OS/c27-22(23-12-11-20-7-3-1-4-8-20)25(19-21-9-5-2-6-10-21)14-13-24-15-17-26-18-16-24/h2,5,7,21H,1,3-4,6,8-19H2,(H,23,27)
InChIKeyRXCDHPPFWYKZEO-UHFFFAOYSA-N
MW391.63 g/mol
LogP3.74
Rot. Bonds8

About 3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea

3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 3586511) has the molecular formula C22H37N3OS and a molecular weight of 391.63 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID3586511
Molecular FormulaC22H37N3OS
Molecular Weight391.63 g/mol
Exact Mass391.27
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESS=C(NCCC1=CCCCC1)N(CCN1CCOCC1)CC1CC=CCC1
InChIInChI=1S/C22H37N3OS/c27-22(23-12-11-20-7-3-1-4-8-20)25(19-21-9-5-2-6-10-21)14-13-24-15-17-26-18-16-24/h2,5,7,21H,1,3-4,6,8-19H2,(H,23,27)
InChIKeyRXCDHPPFWYKZEO-UHFFFAOYSA-N
XLogP3.74
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.63
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea (CID 3586511) is 3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea is S=C(NCCC1=CCCCC1)N(CCN1CCOCC1)CC1CC=CCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is RXCDHPPFWYKZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3OS/c27-22(23-12-11-20-7-3-1-4-8-20)25(19-21-9-5-2-6-10-21)14-13-24-15-17-26-18-16-24/h2,5,7,21H,1,3-4,6,8-19H2,(H,23,27).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea?
3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 391.63 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 3586511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).