1-(cyclohex-3-en-1-ylmethyl)-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea

C24H37N3OS — CID 5067136

IUPAC1-(cyclohex-3-en-1-ylmethyl)-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESCc1cccc(C(C)C)c1NC(=S)N(CCN1CCOCC1)CC1CC=CCC1
InChIInChI=1S/C24H37N3OS/c1-19(2)22-11-7-8-20(3)23(22)25-24(29)27(18-21-9-5-4-6-10-21)13-12-26-14-16-28-17-15-26/h4-5,7-8,11,19,21H,6,9-10,12-18H2,1-3H3,(H,25,29)
InChIKeySMTHFTRRIKPDAH-UHFFFAOYSA-N
MW415.65 g/mol
LogP4.81
Rot. Bonds7

About 1-(cyclohex-3-en-1-ylmethyl)-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea

1-(cyclohex-3-en-1-ylmethyl)-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea (PubChem CID 5067136) has the molecular formula C24H37N3OS and a molecular weight of 415.65 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethyl)-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethyl)-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
PubChem CID5067136
Molecular FormulaC24H37N3OS
Molecular Weight415.65 g/mol
Exact Mass415.27
IUPAC Name1-(cyclohex-3-en-1-ylmethyl)-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
SMILESCc1cccc(C(C)C)c1NC(=S)N(CCN1CCOCC1)CC1CC=CCC1
InChIInChI=1S/C24H37N3OS/c1-19(2)22-11-7-8-20(3)23(22)25-24(29)27(18-21-9-5-4-6-10-21)13-12-26-14-16-28-17-15-26/h4-5,7-8,11,19,21H,6,9-10,12-18H2,1-3H3,(H,25,29)
InChIKeySMTHFTRRIKPDAH-UHFFFAOYSA-N
XLogP4.81
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.65
LogP ≤ 54.81
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-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(2,4-dimethylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 28875101
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-methyl-1-(2-morpholin-4-ylethyl)thiourea
CID 4569761
1-(cyclohex-3-en-1-ylmethyl)-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4129726
1-[(4-methoxyphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 5067583
1-[(4-methylphenyl)methyl]-3-(2-methyl-6-propan-2-ylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4614137
N-(2-methyl-6-propan-2-ylphenyl)-3-morpholin-4-ylpropanamide
CID 47093071
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
CID 29080135
N-(2-methyl-6-propan-2-ylphenyl)-4-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 113105948
N-(2-methyl-6-propan-2-ylphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)acetamide
CID 91838347
N-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide
CID 113182995

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea (CID 5067136) is 1-(cyclohex-3-en-1-ylmethyl)-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethyl)-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethyl)-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea is Cc1cccc(C(C)C)c1NC(=S)N(CCN1CCOCC1)CC1CC=CCC1.
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethyl)-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is SMTHFTRRIKPDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3OS/c1-19(2)22-11-7-8-20(3)23(22)25-24(29)27(18-21-9-5-4-6-10-21)13-12-26-14-16-28-17-15-26/h4-5,7-8,11,19,21H,6,9-10,12-18H2,1-3H3,(H,25,29).
What are the key properties of 1-(cyclohex-3-en-1-ylmethyl)-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea?
1-(cyclohex-3-en-1-ylmethyl)-3-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 415.65 g/mol, XLogP of 4.81, 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-(2-methyl-6-propan-2-ylphenyl)-1-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 5067136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).