1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea

C20H24N2O2S — CID 133154903

IUPAC1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
SMILESCC(CC(C)(C)c1ccccc1)NC(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N2O2S/c1-14(12-20(2,3)15-7-5-4-6-8-15)21-19(25)22-16-9-10-17-18(11-16)24-13-23-17/h4-11,14H,12-13H2,1-3H3,(H2,21,22,25)
InChIKeyBRAXWKMZNWMIGY-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.46
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea

1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea (PubChem CID 133154903) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
PubChem CID133154903
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
SMILESCC(CC(C)(C)c1ccccc1)NC(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N2O2S/c1-14(12-20(2,3)15-7-5-4-6-8-15)21-19(25)22-16-9-10-17-18(11-16)24-13-23-17/h4-11,14H,12-13H2,1-3H3,(H2,21,22,25)
InChIKeyBRAXWKMZNWMIGY-UHFFFAOYSA-N
XLogP4.46
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluorophenyl)-3-[(2S)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713865
1-(3-fluorophenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713872
1-(4-methylphenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100713378
1-(3-methylphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154885
1-(3-chlorophenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154893
1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea
CID 19650945
1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706242
1-(1,3-benzodioxol-5-yl)-3-[1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 133217140
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 92534616
1-(4-cyclopentyloxyphenyl)-3-[(2R)-4-methyl-4-phenylpentan-2-yl]thiourea
CID 100714418
1-(4-cyclopentyloxyphenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154936
1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea
CID 113213317

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea (CID 133154903) is 1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea is CC(CC(C)(C)c1ccccc1)NC(=S)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea?
The InChIKey is BRAXWKMZNWMIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-14(12-20(2,3)15-7-5-4-6-8-15)21-19(25)22-16-9-10-17-18(11-16)24-13-23-17/h4-11,14H,12-13H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea?
1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea has a molecular weight of 356.49 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea is sourced from PubChem (CID 133154903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).