3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-prop-2-enylthiourea

C21H30N2OS — CID 163372420

IUPAC3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-prop-2-enylthiourea
SMILESC=CCN(C)C(=S)Nc1cc(C)c(C(=O)CC2CCCCC2)cc1C
InChIInChI=1S/C21H30N2OS/c1-5-11-23(4)21(25)22-19-13-15(2)18(12-16(19)3)20(24)14-17-9-7-6-8-10-17/h5,12-13,17H,1,6-11,14H2,2-4H3,(H,22,25)
InChIKeyMWACGOMRGDTLDY-UHFFFAOYSA-N
MW358.55 g/mol
LogP5.27
Rot. Bonds6

About 3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-prop-2-enylthiourea

3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-prop-2-enylthiourea (PubChem CID 163372420) has the molecular formula C21H30N2OS and a molecular weight of 358.55 g/mol. Its IUPAC name is 3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-prop-2-enylthiourea.

Molecular Properties

Compound Name3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-prop-2-enylthiourea
PubChem CID163372420
Molecular FormulaC21H30N2OS
Molecular Weight358.55 g/mol
Exact Mass358.21
IUPAC Name3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-prop-2-enylthiourea
SMILESC=CCN(C)C(=S)Nc1cc(C)c(C(=O)CC2CCCCC2)cc1C
InChIInChI=1S/C21H30N2OS/c1-5-11-23(4)21(25)22-19-13-15(2)18(12-16(19)3)20(24)14-17-9-7-6-8-10-17/h5,12-13,17H,1,6-11,14H2,2-4H3,(H,22,25)
InChIKeyMWACGOMRGDTLDY-UHFFFAOYSA-N
XLogP5.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-propan-2-ylthiourea
CID 163372458
N'-[4-(2-cyclopentylacetyl)-2,5-dimethylphenyl]-N-ethyl-N-methylpropanimidamide
CID 163372388
5-(2-cyclohexylacetyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
CID 118722295
1-[4-(aminomethyl)-2-methylphenyl]-2-cycloheptylethanone
CID 58073973
5-amino-N-(cyclohexylmethyl)-2-methyl-N-prop-2-enylbenzamide
CID 120632735
N'-[4-(2-cyclopentylacetyl)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 163372419
1-[3,5-bis(2-cyclohexylacetyl)phenyl]-2-cyclohexylethanone
CID 160549823
1-(cyclohexylmethyl)-3-(4-fluoro-2-methylphenyl)-1-methylurea
CID 47032646
2-cyclohexyl-1-(4-fluoro-3-methylphenyl)ethanone
CID 55096170
2-cyclobutyl-1-(2-methylphenyl)ethanone
CID 65460155
1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone
CID 65439529
2-cycloheptyl-1-(6-methyl-1H-indol-3-yl)ethanone
CID 114457331

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-prop-2-enylthiourea?
The IUPAC name of 3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-prop-2-enylthiourea (CID 163372420) is 3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-prop-2-enylthiourea.
What is the SMILES notation for 3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-prop-2-enylthiourea?
The canonical SMILES for 3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-prop-2-enylthiourea is C=CCN(C)C(=S)Nc1cc(C)c(C(=O)CC2CCCCC2)cc1C.
What is the InChIKey of 3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-prop-2-enylthiourea?
The InChIKey is MWACGOMRGDTLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2OS/c1-5-11-23(4)21(25)22-19-13-15(2)18(12-16(19)3)20(24)14-17-9-7-6-8-10-17/h5,12-13,17H,1,6-11,14H2,2-4H3,(H,22,25).
What are the key properties of 3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-prop-2-enylthiourea?
3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-prop-2-enylthiourea has a molecular weight of 358.55 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-prop-2-enylthiourea is sourced from PubChem (CID 163372420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).