1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea

C17H18N2O2S — CID 53365169

IUPAC1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea
SMILESCC(C)c1cccc(NC(=S)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H18N2O2S/c1-11(2)12-4-3-5-13(8-12)18-17(22)19-14-6-7-15-16(9-14)21-10-20-15/h3-9,11H,10H2,1-2H3,(H2,18,19,22)
InChIKeyJUSCZYJZIICNCQ-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.35
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea

1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea (PubChem CID 53365169) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea
PubChem CID53365169
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea
SMILESCC(C)c1cccc(NC(=S)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H18N2O2S/c1-11(2)12-4-3-5-13(8-12)18-17(22)19-14-6-7-15-16(9-14)21-10-20-15/h3-9,11H,10H2,1-2H3,(H2,18,19,22)
InChIKeyJUSCZYJZIICNCQ-UHFFFAOYSA-N
XLogP4.35
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.35
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-(1,3-benzodioxol-5-yl)-3-[1-(4-methylphenyl)ethyl]thiourea
CID 19649845
N-(1,3-benzodioxol-5-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316322
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethylphenyl)ethyl]thiourea
CID 19675076
1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea
CID 2207383
1-(3,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53488693
1-(2-methylphenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53488678
1-(1,3-benzodioxol-5-yl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972484
1-(1,3-benzodioxol-5-yl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea
CID 17265962
1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea
CID 19650945
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylanilino)prop-2-en-1-one
CID 51045566
1-(1,3-benzodioxol-5-yl)-3-[1-(4-ethoxyphenyl)ethyl]thiourea
CID 17268941

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea (CID 53365169) is 1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea is CC(C)c1cccc(NC(=S)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea?
The InChIKey is JUSCZYJZIICNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-11(2)12-4-3-5-13(8-12)18-17(22)19-14-6-7-15-16(9-14)21-10-20-15/h3-9,11H,10H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea?
1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea has a molecular weight of 314.41 g/mol, XLogP of 4.35, 3 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-(3-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 53365169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).