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

C22H33N3OS — CID 4129726

IUPAC1-(cyclohex-3-en-1-ylmethyl)-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cccc(NC(=S)N(CCCN2CCOCC2)CC2CC=CCC2)c1
InChIInChI=1S/C22H33N3OS/c1-19-7-5-10-21(17-19)23-22(27)25(18-20-8-3-2-4-9-20)12-6-11-24-13-15-26-16-14-24/h2-3,5,7,10,17,20H,4,6,8-9,11-16,18H2,1H3,(H,23,27)
InChIKeyLEYWDMHVUQVWGM-UHFFFAOYSA-N
MW387.59 g/mol
LogP4.07
Rot. Bonds7

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

1-(cyclohex-3-en-1-ylmethyl)-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 4129726) has the molecular formula C22H33N3OS and a molecular weight of 387.59 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethyl)-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethyl)-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID4129726
Molecular FormulaC22H33N3OS
Molecular Weight387.59 g/mol
Exact Mass387.23
IUPAC Name1-(cyclohex-3-en-1-ylmethyl)-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cccc(NC(=S)N(CCCN2CCOCC2)CC2CC=CCC2)c1
InChIInChI=1S/C22H33N3OS/c1-19-7-5-10-21(17-19)23-22(27)25(18-20-8-3-2-4-9-20)12-6-11-24-13-15-26-16-14-24/h2-3,5,7,10,17,20H,4,6,8-9,11-16,18H2,1H3,(H,23,27)
InChIKeyLEYWDMHVUQVWGM-UHFFFAOYSA-N
XLogP4.07
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 54.07
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

1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 28922685
3-(4-chloro-3-methylphenyl)-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3454816
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 28875101
1-[(4-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4601271
1-(cyclohex-3-en-1-ylmethyl)-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 5067136
1-(cyclohex-3-en-1-ylmethyl)-3-methyl-1-(2-morpholin-4-ylethyl)thiourea
CID 4569761
3-(3-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4164298
3-(4-ethylphenyl)-1-[(4-ethylphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3526312
1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4614137
3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4144896
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4245013
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
CID 29080135

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea (CID 4129726) is 1-(cyclohex-3-en-1-ylmethyl)-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethyl)-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethyl)-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea is Cc1cccc(NC(=S)N(CCCN2CCOCC2)CC2CC=CCC2)c1.
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethyl)-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is LEYWDMHVUQVWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3OS/c1-19-7-5-10-21(17-19)23-22(27)25(18-20-8-3-2-4-9-20)12-6-11-24-13-15-26-16-14-24/h2-3,5,7,10,17,20H,4,6,8-9,11-16,18H2,1H3,(H,23,27).
What are the key properties of 1-(cyclohex-3-en-1-ylmethyl)-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea?
1-(cyclohex-3-en-1-ylmethyl)-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 387.59 g/mol, XLogP of 4.07, 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-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 4129726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).