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

C17H31N3OS — CID 4139364

IUPAC1-(cyclohex-3-en-1-ylmethyl)-3-ethyl-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCCNC(=S)N(CCCN1CCOCC1)CC1CC=CCC1
InChIInChI=1S/C17H31N3OS/c1-2-18-17(22)20(15-16-7-4-3-5-8-16)10-6-9-19-11-13-21-14-12-19/h3-4,16H,2,5-15H2,1H3,(H,18,22)
InChIKeyBPLGOCSCHYJYEB-UHFFFAOYSA-N
MW325.52 g/mol
LogP2.26
Rot. Bonds7

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

1-(cyclohex-3-en-1-ylmethyl)-3-ethyl-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 4139364) has the molecular formula C17H31N3OS and a molecular weight of 325.52 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethyl)-3-ethyl-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethyl)-3-ethyl-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID4139364
Molecular FormulaC17H31N3OS
Molecular Weight325.52 g/mol
Exact Mass325.22
IUPAC Name1-(cyclohex-3-en-1-ylmethyl)-3-ethyl-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCCNC(=S)N(CCCN1CCOCC1)CC1CC=CCC1
InChIInChI=1S/C17H31N3OS/c1-2-18-17(22)20(15-16-7-4-3-5-8-16)10-6-9-19-11-13-21-14-12-19/h3-4,16H,2,5-15H2,1H3,(H,18,22)
InChIKeyBPLGOCSCHYJYEB-UHFFFAOYSA-N
XLogP2.26
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.52
LogP ≤ 52.26
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 1-(cyclohex-3-en-1-ylmethyl)-3-ethyl-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-3-ethyl-1-(3-morpholin-4-ylpropyl)thiourea (CID 4139364) is 1-(cyclohex-3-en-1-ylmethyl)-3-ethyl-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethyl)-3-ethyl-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethyl)-3-ethyl-1-(3-morpholin-4-ylpropyl)thiourea is CCNC(=S)N(CCCN1CCOCC1)CC1CC=CCC1.
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethyl)-3-ethyl-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is BPLGOCSCHYJYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3OS/c1-2-18-17(22)20(15-16-7-4-3-5-8-16)10-6-9-19-11-13-21-14-12-19/h3-4,16H,2,5-15H2,1H3,(H,18,22).
What are the key properties of 1-(cyclohex-3-en-1-ylmethyl)-3-ethyl-1-(3-morpholin-4-ylpropyl)thiourea?
1-(cyclohex-3-en-1-ylmethyl)-3-ethyl-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 325.52 g/mol, XLogP of 2.26, 7 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)-3-ethyl-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 4139364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).