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

C23H39N3OS — CID 3560066

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESS=C(NCCC1=CCCCC1)N(CCCN1CCOCC1)CC1CC=CCC1
InChIInChI=1S/C23H39N3OS/c28-23(24-13-12-21-8-3-1-4-9-21)26(20-22-10-5-2-6-11-22)15-7-14-25-16-18-27-19-17-25/h2,5,8,22H,1,3-4,6-7,9-20H2,(H,24,28)
InChIKeyXFQHBXNYKWFPIN-UHFFFAOYSA-N
MW405.65 g/mol
LogP4.13
Rot. Bonds9

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

3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 3560066) has the molecular formula C23H39N3OS and a molecular weight of 405.65 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID3560066
Molecular FormulaC23H39N3OS
Molecular Weight405.65 g/mol
Exact Mass405.28
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESS=C(NCCC1=CCCCC1)N(CCCN1CCOCC1)CC1CC=CCC1
InChIInChI=1S/C23H39N3OS/c28-23(24-13-12-21-8-3-1-4-9-21)26(20-22-10-5-2-6-11-22)15-7-14-25-16-18-27-19-17-25/h2,5,8,22H,1,3-4,6-7,9-20H2,(H,24,28)
InChIKeyXFQHBXNYKWFPIN-UHFFFAOYSA-N
XLogP4.13
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.65
LogP ≤ 54.13
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-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea (CID 3560066) is 3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea is S=C(NCCC1=CCCCC1)N(CCCN1CCOCC1)CC1CC=CCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is XFQHBXNYKWFPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N3OS/c28-23(24-13-12-21-8-3-1-4-9-21)26(20-22-10-5-2-6-11-22)15-7-14-25-16-18-27-19-17-25/h2,5,8,22H,1,3-4,6-7,9-20H2,(H,24,28).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea?
3-[2-(cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 405.65 g/mol, XLogP of 4.13, 9 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-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 3560066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).