1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea

C20H37N3OS — CID 3544308

IUPAC1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea
SMILESCCCCCNC(=S)N(CCCN1CCOCC1)CC1CC=CCC1
InChIInChI=1S/C20H37N3OS/c1-2-3-7-11-21-20(25)23(18-19-9-5-4-6-10-19)13-8-12-22-14-16-24-17-15-22/h4-5,19H,2-3,6-18H2,1H3,(H,21,25)
InChIKeyKOPDNCOZXBDERS-UHFFFAOYSA-N
MW367.60 g/mol
LogP3.43
Rot. Bonds10

About 1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea

1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea (PubChem CID 3544308) has the molecular formula C20H37N3OS and a molecular weight of 367.60 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea
PubChem CID3544308
Molecular FormulaC20H37N3OS
Molecular Weight367.60 g/mol
Exact Mass367.27
IUPAC Name1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea
SMILESCCCCCNC(=S)N(CCCN1CCOCC1)CC1CC=CCC1
InChIInChI=1S/C20H37N3OS/c1-2-3-7-11-21-20(25)23(18-19-9-5-4-6-10-19)13-8-12-22-14-16-24-17-15-22/h4-5,19H,2-3,6-18H2,1H3,(H,21,25)
InChIKeyKOPDNCOZXBDERS-UHFFFAOYSA-N
XLogP3.43
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.60
LogP ≤ 53.43
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-(3-morpholin-4-ylpropyl)-3-pentylthiourea?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea (CID 3544308) is 1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea is CCCCCNC(=S)N(CCCN1CCOCC1)CC1CC=CCC1.
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea?
The InChIKey is KOPDNCOZXBDERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N3OS/c1-2-3-7-11-21-20(25)23(18-19-9-5-4-6-10-19)13-8-12-22-14-16-24-17-15-22/h4-5,19H,2-3,6-18H2,1H3,(H,21,25).
What are the key properties of 1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea?
1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea has a molecular weight of 367.60 g/mol, XLogP of 3.43, 10 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-(3-morpholin-4-ylpropyl)-3-pentylthiourea is sourced from PubChem (CID 3544308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).