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

C17H29N3OS — CID 3581028

IUPAC1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N(CCN1CCOCC1)CC1CC=CCC1
InChIInChI=1S/C17H29N3OS/c1-2-8-18-17(22)20(15-16-6-4-3-5-7-16)10-9-19-11-13-21-14-12-19/h2-4,16H,1,5-15H2,(H,18,22)
InChIKeyCLLPGBMWURDMFD-UHFFFAOYSA-N
MW323.51 g/mol
LogP2.04
Rot. Bonds7

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

1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-prop-2-enylthiourea (PubChem CID 3581028) has the molecular formula C17H29N3OS and a molecular weight of 323.51 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-prop-2-enylthiourea
PubChem CID3581028
Molecular FormulaC17H29N3OS
Molecular Weight323.51 g/mol
Exact Mass323.20
IUPAC Name1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N(CCN1CCOCC1)CC1CC=CCC1
InChIInChI=1S/C17H29N3OS/c1-2-8-18-17(22)20(15-16-6-4-3-5-7-16)10-9-19-11-13-21-14-12-19/h2-4,16H,1,5-15H2,(H,18,22)
InChIKeyCLLPGBMWURDMFD-UHFFFAOYSA-N
XLogP2.04
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 52.04
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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Related Compounds

N4-bicyclo[2.2.1]hept-5-en-2-ylmorpholine-4-carbothioamide
CID 2809368
Cyclohex-3-enylmethyl-(2-morpholin-4-yl-ethyl)-amine
CID 3152374
1-[2-(3-Methylidenecyclohexyl)ethyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 145686322
1-(Cyclohex-3-en-1-ylmethyl)-3-(2-methoxyethyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3467896
1-(Cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)-3-pentylthiourea
CID 3544308
3-[2-(Cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3560066
1-(Cyclohex-3-en-1-ylmethyl)-3-(2-methylpropyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3572429
1-(Cyclohex-3-en-1-ylmethyl)-3-dodecyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 3572609
3-[2-(Cyclohexen-1-yl)ethyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3586511
1-(Cyclohex-3-en-1-ylmethyl)-3-cyclohexyl-1-(3-morpholin-4-ylpropyl)thiourea
CID 4075972
1-(Cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-octylthiourea
CID 4111857
3-Cycloheptyl-1-(cyclohex-3-en-1-ylmethyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4133742

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-prop-2-enylthiourea (CID 3581028) is 1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-prop-2-enylthiourea is C=CCNC(=S)N(CCN1CCOCC1)CC1CC=CCC1.
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-prop-2-enylthiourea?
The InChIKey is CLLPGBMWURDMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS/c1-2-8-18-17(22)20(15-16-6-4-3-5-7-16)10-9-19-11-13-21-14-12-19/h2-4,16H,1,5-15H2,(H,18,22).
What are the key properties of 1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-prop-2-enylthiourea?
1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)-3-prop-2-enylthiourea has a molecular weight of 323.51 g/mol, XLogP of 2.04, 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)-1-(2-morpholin-4-ylethyl)-3-prop-2-enylthiourea is sourced from PubChem (CID 3581028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).