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

C21H31N3OS — CID 28922685

IUPAC1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESCc1cccc(NC(=S)N(CCN2CCOCC2)C[C@H]2CC=CCC2)c1
InChIInChI=1S/C21H31N3OS/c1-18-6-5-9-20(16-18)22-21(26)24(17-19-7-3-2-4-8-19)11-10-23-12-14-25-15-13-23/h2-3,5-6,9,16,19H,4,7-8,10-15,17H2,1H3,(H,22,26)/t19-/m0/s1
InChIKeyQREBWMIYTAGJHK-IBGZPJMESA-N
MW373.57 g/mol
LogP3.68
Rot. Bonds6

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

1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 28922685) has the molecular formula C21H31N3OS and a molecular weight of 373.57 g/mol. Its IUPAC name is 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID28922685
Molecular FormulaC21H31N3OS
Molecular Weight373.57 g/mol
Exact Mass373.22
IUPAC Name1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESCc1cccc(NC(=S)N(CCN2CCOCC2)C[C@H]2CC=CCC2)c1
InChIInChI=1S/C21H31N3OS/c1-18-6-5-9-20(16-18)22-21(26)24(17-19-7-3-2-4-8-19)11-10-23-12-14-25-15-13-23/h2-3,5-6,9,16,19H,4,7-8,10-15,17H2,1H3,(H,22,26)/t19-/m0/s1
InChIKeyQREBWMIYTAGJHK-IBGZPJMESA-N
XLogP3.68
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 53.68
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-(cyclohex-3-en-1-ylmethyl)-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4129726
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-(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-[(4-fluorophenyl)methyl]-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4601271
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
CID 29080135
3-(3,5-dimethylphenyl)-1-(2-morpholin-4-ylethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17371007
1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3169728
3-(3-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1374900
1-[(5-methylfuran-2-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 4119516
3-(4-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3169729

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea (CID 28922685) is 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea is Cc1cccc(NC(=S)N(CCN2CCOCC2)C[C@H]2CC=CCC2)c1.
What is the InChIKey of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is QREBWMIYTAGJHK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H31N3OS/c1-18-6-5-9-20(16-18)22-21(26)24(17-19-7-3-2-4-8-19)11-10-23-12-14-25-15-13-23/h2-3,5-6,9,16,19H,4,7-8,10-15,17H2,1H3,(H,22,26)/t19-/m0/s1.
What are the key properties of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 373.57 g/mol, XLogP of 3.68, 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-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 28922685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).