1-[4-(3,4-dimethylpentan-2-yl)phenyl]-3-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]thiourea

C28H48N2O2S — CID 170190123

IUPAC1-[4-(3,4-dimethylpentan-2-yl)phenyl]-3-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]thiourea
SMILESCC(C)C(=O)C(C)(C)CCOC(C)(C)CCNC(=S)Nc1ccc(C(C)C(C)C(C)C)cc1
InChIInChI=1S/C28H48N2O2S/c1-19(2)21(5)22(6)23-11-13-24(14-12-23)30-26(33)29-17-15-28(9,10)32-18-16-27(7,8)25(31)20(3)4/h11-14,19-22H,15-18H2,1-10H3,(H2,29,30,33)
InChIKeyLEPVGPARJCSZCS-UHFFFAOYSA-N
MW476.77 g/mol
LogP7.20
Rot. Bonds13

About 1-[4-(3,4-dimethylpentan-2-yl)phenyl]-3-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]thiourea

1-[4-(3,4-dimethylpentan-2-yl)phenyl]-3-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]thiourea (PubChem CID 170190123) has the molecular formula C28H48N2O2S and a molecular weight of 476.77 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylpentan-2-yl)phenyl]-3-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]thiourea.

Molecular Properties

Compound Name1-[4-(3,4-dimethylpentan-2-yl)phenyl]-3-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]thiourea
PubChem CID170190123
Molecular FormulaC28H48N2O2S
Molecular Weight476.77 g/mol
Exact Mass476.34
IUPAC Name1-[4-(3,4-dimethylpentan-2-yl)phenyl]-3-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]thiourea
SMILESCC(C)C(=O)C(C)(C)CCOC(C)(C)CCNC(=S)Nc1ccc(C(C)C(C)C(C)C)cc1
InChIInChI=1S/C28H48N2O2S/c1-19(2)21(5)22(6)23-11-13-24(14-12-23)30-26(33)29-17-15-28(9,10)32-18-16-27(7,8)25(31)20(3)4/h11-14,19-22H,15-18H2,1-10H3,(H2,29,30,33)
InChIKeyLEPVGPARJCSZCS-UHFFFAOYSA-N
XLogP7.20
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.77
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(3,4-dimethylpentan-2-yl)phenyl]-3-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]thiourea with MolForge

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Related Compounds

5-(2,5-dioxopyrrol-1-yl)-2,2,4,4-tetramethyl-N-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]pentanamide
CID 177144711
1-(3,3-diphenylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 19650217
1-[2-(dimethylamino)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624818
1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100755456
3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid
CID 3008622
1-decyl-3-(4-propan-2-ylphenyl)thiourea
CID 19651185
1-(2-ethoxy-2-methylpropyl)-3-[4-(1-hydroxyethyl)phenyl]urea
CID 114943941
2,2-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxybutanoic acid
CID 123714443
N-[3-(3-acetamido-3-methylbutoxy)-3-methylbutyl]-2-methylpropanamide;ethane
CID 166141093
1-[4-(1-aminoethyl)phenyl]-3-(2-ethoxy-2-methylpropyl)urea
CID 114943944
N-propan-2-yl-2-[4-(3,3,3-trifluoropropylcarbamoylamino)phenyl]acetamide
CID 71992715
2,2-dimethyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]propanamide
CID 4950054

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylpentan-2-yl)phenyl]-3-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]thiourea?
The IUPAC name of 1-[4-(3,4-dimethylpentan-2-yl)phenyl]-3-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]thiourea (CID 170190123) is 1-[4-(3,4-dimethylpentan-2-yl)phenyl]-3-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]thiourea.
What is the SMILES notation for 1-[4-(3,4-dimethylpentan-2-yl)phenyl]-3-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]thiourea?
The canonical SMILES for 1-[4-(3,4-dimethylpentan-2-yl)phenyl]-3-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]thiourea is CC(C)C(=O)C(C)(C)CCOC(C)(C)CCNC(=S)Nc1ccc(C(C)C(C)C(C)C)cc1.
What is the InChIKey of 1-[4-(3,4-dimethylpentan-2-yl)phenyl]-3-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]thiourea?
The InChIKey is LEPVGPARJCSZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2O2S/c1-19(2)21(5)22(6)23-11-13-24(14-12-23)30-26(33)29-17-15-28(9,10)32-18-16-27(7,8)25(31)20(3)4/h11-14,19-22H,15-18H2,1-10H3,(H2,29,30,33).
What are the key properties of 1-[4-(3,4-dimethylpentan-2-yl)phenyl]-3-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]thiourea?
1-[4-(3,4-dimethylpentan-2-yl)phenyl]-3-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]thiourea has a molecular weight of 476.77 g/mol, XLogP of 7.20, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylpentan-2-yl)phenyl]-3-[3-methyl-3-(3,3,5-trimethyl-4-oxohexoxy)butyl]thiourea is sourced from PubChem (CID 170190123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).