3-(4-chloro-3-methylphenyl)-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea

C21H30ClN3OS — CID 3454816

IUPAC3-(4-chloro-3-methylphenyl)-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESCc1cc(NC(=S)N(CCN2CCOCC2)CC2CC=CCC2)ccc1Cl
InChIInChI=1S/C21H30ClN3OS/c1-17-15-19(7-8-20(17)22)23-21(27)25(16-18-5-3-2-4-6-18)10-9-24-11-13-26-14-12-24/h2-3,7-8,15,18H,4-6,9-14,16H2,1H3,(H,23,27)
InChIKeyXARKASMMGSDUKV-UHFFFAOYSA-N
MW408.01 g/mol
LogP4.34
Rot. Bonds6

About 3-(4-chloro-3-methylphenyl)-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea

3-(4-chloro-3-methylphenyl)-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 3454816) has the molecular formula C21H30ClN3OS and a molecular weight of 408.01 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenyl)-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenyl)-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID3454816
Molecular FormulaC21H30ClN3OS
Molecular Weight408.01 g/mol
Exact Mass407.18
IUPAC Name3-(4-chloro-3-methylphenyl)-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESCc1cc(NC(=S)N(CCN2CCOCC2)CC2CC=CCC2)ccc1Cl
InChIInChI=1S/C21H30ClN3OS/c1-17-15-19(7-8-20(17)22)23-21(27)25(16-18-5-3-2-4-6-18)10-9-24-11-13-26-14-12-24/h2-3,7-8,15,18H,4-6,9-14,16H2,1H3,(H,23,27)
InChIKeyXARKASMMGSDUKV-UHFFFAOYSA-N
XLogP4.34
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.01
LogP ≤ 54.34
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
1-(cyclohex-3-en-1-ylmethyl)-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4129726
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
3-(4-chloro-3-methylphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4144896
3-(4-chloro-3-methylphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4087831
3-(4-chloro-3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 4192719
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
CID 29080135
3-(3-chloro-4-methylphenyl)-1-[(3-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 4137462
3-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 17370476
3-(3-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 1374900

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylphenyl)-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 3-(4-chloro-3-methylphenyl)-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea (CID 3454816) is 3-(4-chloro-3-methylphenyl)-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 3-(4-chloro-3-methylphenyl)-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 3-(4-chloro-3-methylphenyl)-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea is Cc1cc(NC(=S)N(CCN2CCOCC2)CC2CC=CCC2)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methylphenyl)-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is XARKASMMGSDUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3OS/c1-17-15-19(7-8-20(17)22)23-21(27)25(16-18-5-3-2-4-6-18)10-9-24-11-13-26-14-12-24/h2-3,7-8,15,18H,4-6,9-14,16H2,1H3,(H,23,27).
What are the key properties of 3-(4-chloro-3-methylphenyl)-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea?
3-(4-chloro-3-methylphenyl)-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 408.01 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenyl)-1-(cyclohex-3-en-1-ylmethyl)-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 3454816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).