3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-propan-2-ylthiourea

C21H32N2OS — CID 163372458

IUPAC3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-propan-2-ylthiourea
SMILESCc1cc(C(=O)CC2CCCCC2)c(C)cc1NC(=S)N(C)C(C)C
InChIInChI=1S/C21H32N2OS/c1-14(2)23(5)21(25)22-19-12-15(3)18(11-16(19)4)20(24)13-17-9-7-6-8-10-17/h11-12,14,17H,6-10,13H2,1-5H3,(H,22,25)
InChIKeyUWNUNNHVEDETNS-UHFFFAOYSA-N
MW360.57 g/mol
LogP5.49
Rot. Bonds5

About 3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-propan-2-ylthiourea

3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-propan-2-ylthiourea (PubChem CID 163372458) has the molecular formula C21H32N2OS and a molecular weight of 360.57 g/mol. Its IUPAC name is 3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-propan-2-ylthiourea.

Molecular Properties

Compound Name3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-propan-2-ylthiourea
PubChem CID163372458
Molecular FormulaC21H32N2OS
Molecular Weight360.57 g/mol
Exact Mass360.22
IUPAC Name3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-propan-2-ylthiourea
SMILESCc1cc(C(=O)CC2CCCCC2)c(C)cc1NC(=S)N(C)C(C)C
InChIInChI=1S/C21H32N2OS/c1-14(2)23(5)21(25)22-19-12-15(3)18(11-16(19)4)20(24)13-17-9-7-6-8-10-17/h11-12,14,17H,6-10,13H2,1-5H3,(H,22,25)
InChIKeyUWNUNNHVEDETNS-UHFFFAOYSA-N
XLogP5.49
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.57
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-prop-2-enylthiourea
CID 163372420
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
N'-[4-(2-cyclopentylacetyl)-2,5-dimethylphenyl]-N-ethyl-N-methylpropanimidamide
CID 163372388
4-(2-cyclohexylacetyl)-3-methylsulfonylbenzoic acid
CID 22909748
1-(5-bromo-2-methoxy-4-methylphenyl)-2-cyclohexylethanone
CID 65439529
2-cyclohexyl-1-[4-(propan-2-ylsulfonylmethyl)phenyl]ethanone
CID 58145691
1-(2-bromo-4-methoxyphenyl)-2-cyclohexylethanone
CID 54920032
1-[3,5-bis(2-cyclohexylacetyl)phenyl]-2-cyclohexylethanone
CID 160549823
3-cyclohexyl-1-(4-methoxy-2,5-dimethylphenyl)propan-1-one
CID 115797651
2-cyclohexyl-1-(4-fluoro-3-methylphenyl)ethanone
CID 55096170
2-cyclobutyl-1-(2-methylphenyl)ethanone
CID 65460155

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-propan-2-ylthiourea?
The IUPAC name of 3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-propan-2-ylthiourea (CID 163372458) is 3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-propan-2-ylthiourea.
What is the SMILES notation for 3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-propan-2-ylthiourea?
The canonical SMILES for 3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-propan-2-ylthiourea is Cc1cc(C(=O)CC2CCCCC2)c(C)cc1NC(=S)N(C)C(C)C.
What is the InChIKey of 3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-propan-2-ylthiourea?
The InChIKey is UWNUNNHVEDETNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2OS/c1-14(2)23(5)21(25)22-19-12-15(3)18(11-16(19)4)20(24)13-17-9-7-6-8-10-17/h11-12,14,17H,6-10,13H2,1-5H3,(H,22,25).
What are the key properties of 3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-propan-2-ylthiourea?
3-[4-(2-cyclohexylacetyl)-2,5-dimethylphenyl]-1-methyl-1-propan-2-ylthiourea has a molecular weight of 360.57 g/mol, XLogP of 5.49, 5 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-propan-2-ylthiourea is sourced from PubChem (CID 163372458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).