1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-octylthiourea

C22H41N3OS — CID 4111857

IUPAC1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-octylthiourea
SMILESCCCCCCCCNC(=S)N(CCN1CCOCC1)CC1CC=CCC1
InChIInChI=1S/C22H41N3OS/c1-2-3-4-5-6-10-13-23-22(27)25(20-21-11-8-7-9-12-21)15-14-24-16-18-26-19-17-24/h7-8,21H,2-6,9-20H2,1H3,(H,23,27)
InChIKeyMPCZPARSBWSGQP-UHFFFAOYSA-N
MW395.66 g/mol
LogP4.21
Rot. Bonds12

About 1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-octylthiourea

1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-octylthiourea (PubChem CID 4111857) has the molecular formula C22H41N3OS and a molecular weight of 395.66 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-octylthiourea.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-octylthiourea
PubChem CID4111857
Molecular FormulaC22H41N3OS
Molecular Weight395.66 g/mol
Exact Mass395.30
IUPAC Name1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-octylthiourea
SMILESCCCCCCCCNC(=S)N(CCN1CCOCC1)CC1CC=CCC1
InChIInChI=1S/C22H41N3OS/c1-2-3-4-5-6-10-13-23-22(27)25(20-21-11-8-7-9-12-21)15-14-24-16-18-26-19-17-24/h7-8,21H,2-6,9-20H2,1H3,(H,23,27)
InChIKeyMPCZPARSBWSGQP-UHFFFAOYSA-N
XLogP4.21
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.66
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-octylthiourea?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-octylthiourea (CID 4111857) is 1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-octylthiourea.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-octylthiourea?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-octylthiourea is CCCCCCCCNC(=S)N(CCN1CCOCC1)CC1CC=CCC1.
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-octylthiourea?
The InChIKey is MPCZPARSBWSGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3OS/c1-2-3-4-5-6-10-13-23-22(27)25(20-21-11-8-7-9-12-21)15-14-24-16-18-26-19-17-24/h7-8,21H,2-6,9-20H2,1H3,(H,23,27).
What are the key properties of 1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-octylthiourea?
1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-octylthiourea has a molecular weight of 395.66 g/mol, XLogP of 4.21, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-octylthiourea is sourced from PubChem (CID 4111857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).