1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea

C22H33N3OS — CID 28875101

IUPAC1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESCc1ccc(NC(=S)N(CCN2CCOCC2)C[C@H]2CC=CCC2)c(C)c1
InChIInChI=1S/C22H33N3OS/c1-18-8-9-21(19(2)16-18)23-22(27)25(17-20-6-4-3-5-7-20)11-10-24-12-14-26-15-13-24/h3-4,8-9,16,20H,5-7,10-15,17H2,1-2H3,(H,23,27)/t20-/m0/s1
InChIKeyIMZUWSCIMUCQIS-FQEVSTJZSA-N
MW387.59 g/mol
LogP3.99
Rot. Bonds6

About 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea

1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 28875101) has the molecular formula C22H33N3OS and a molecular weight of 387.59 g/mol. Its IUPAC name is 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID28875101
Molecular FormulaC22H33N3OS
Molecular Weight387.59 g/mol
Exact Mass387.23
IUPAC Name1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESCc1ccc(NC(=S)N(CCN2CCOCC2)C[C@H]2CC=CCC2)c(C)c1
InChIInChI=1S/C22H33N3OS/c1-18-8-9-21(19(2)16-18)23-22(27)25(17-20-6-4-3-5-7-20)11-10-24-12-14-26-15-13-24/h3-4,8-9,16,20H,5-7,10-15,17H2,1-2H3,(H,23,27)/t20-/m0/s1
InChIKeyIMZUWSCIMUCQIS-FQEVSTJZSA-N
XLogP3.99
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.59
LogP ≤ 53.99
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-(cyclohex-3-en-1-ylmethyl)-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4129726
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
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 1141876
3-(2,4-dimethylphenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1141870
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
CID 29080135
3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 1146454
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2,4-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1141887
3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 5112436
3-(2,4-dimethylphenyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 1141893

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea (CID 28875101) is 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea is Cc1ccc(NC(=S)N(CCN2CCOCC2)C[C@H]2CC=CCC2)c(C)c1.
What is the InChIKey of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is IMZUWSCIMUCQIS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H33N3OS/c1-18-8-9-21(19(2)16-18)23-22(27)25(17-20-6-4-3-5-7-20)11-10-24-12-14-26-15-13-24/h3-4,8-9,16,20H,5-7,10-15,17H2,1-2H3,(H,23,27)/t20-/m0/s1.
What are the key properties of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 387.59 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 28875101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).