3-cycloheptyl-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea

C22H39N3OS — CID 4133742

IUPAC3-cycloheptyl-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESS=C(NC1CCCCCC1)N(CCCN1CCOCC1)CC1CC=CCC1
InChIInChI=1S/C22H39N3OS/c27-22(23-21-11-6-1-2-7-12-21)25(19-20-9-4-3-5-10-20)14-8-13-24-15-17-26-18-16-24/h3-4,20-21H,1-2,5-19H2,(H,23,27)
InChIKeyOJODIXLMWCHVMT-UHFFFAOYSA-N
MW393.64 g/mol
LogP3.96
Rot. Bonds7

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

3-cycloheptyl-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 4133742) has the molecular formula C22H39N3OS and a molecular weight of 393.64 g/mol. Its IUPAC name is 3-cycloheptyl-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name3-cycloheptyl-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID4133742
Molecular FormulaC22H39N3OS
Molecular Weight393.64 g/mol
Exact Mass393.28
IUPAC Name3-cycloheptyl-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESS=C(NC1CCCCCC1)N(CCCN1CCOCC1)CC1CC=CCC1
InChIInChI=1S/C22H39N3OS/c27-22(23-21-11-6-1-2-7-12-21)25(19-20-9-4-3-5-10-20)14-8-13-24-15-17-26-18-16-24/h3-4,20-21H,1-2,5-19H2,(H,23,27)
InChIKeyOJODIXLMWCHVMT-UHFFFAOYSA-N
XLogP3.96
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.64
LogP ≤ 53.96
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-cycloheptyl-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 3-cycloheptyl-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea (CID 4133742) is 3-cycloheptyl-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 3-cycloheptyl-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 3-cycloheptyl-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea is S=C(NC1CCCCCC1)N(CCCN1CCOCC1)CC1CC=CCC1.
What is the InChIKey of 3-cycloheptyl-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is OJODIXLMWCHVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3OS/c27-22(23-21-11-6-1-2-7-12-21)25(19-20-9-4-3-5-10-20)14-8-13-24-15-17-26-18-16-24/h3-4,20-21H,1-2,5-19H2,(H,23,27).
What are the key properties of 3-cycloheptyl-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea?
3-cycloheptyl-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 393.64 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 4133742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).