3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea

C16H24N2O2S — CID 19653231

IUPAC3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea
SMILESCC(C)CN(CC(C)C)C(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H24N2O2S/c1-11(2)8-18(9-12(3)4)16(21)17-13-5-6-14-15(7-13)20-10-19-14/h5-7,11-12H,8-10H2,1-4H3,(H,17,21)
InChIKeyAUHZBFDOLPNNDE-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.73
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea

3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea (PubChem CID 19653231) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea
PubChem CID19653231
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea
SMILESCC(C)CN(CC(C)C)C(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C16H24N2O2S/c1-11(2)8-18(9-12(3)4)16(21)17-13-5-6-14-15(7-13)20-10-19-14/h5-7,11-12H,8-10H2,1-4H3,(H,17,21)
InChIKeyAUHZBFDOLPNNDE-UHFFFAOYSA-N
XLogP3.73
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1,1-dipentylthiourea
CID 19653308
2-[acetyl(2-methylpropyl)amino]-N-(1,3-benzodioxol-5-yl)acetamide
CID 113158977
3-(1,3-benzodioxol-5-yl)-1-(2-methoxyethyl)-1-propylthiourea
CID 3843614
1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 19653213
3-(1,3-benzodioxol-5-ylamino)butanethioamide
CID 82084106
N-(1,3-benzodioxol-5-yl)-2-[2-methylpropyl(methylsulfonyl)amino]acetamide
CID 113148598
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
3-(1,3-benzodioxol-5-yl)-1-(2-methylpropyl)-1-[(2-oxo-1H-quinolin-4-yl)methyl]urea
CID 50749407
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)acetamide
CID 2560584
1-(1,3-benzodioxol-5-yl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365169
N-(1,3-benzodioxol-5-yl)-2-(2-methylpropylcarbamoylamino)acetamide
CID 110606306
1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea
CID 19650945

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea (CID 19653231) is 3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea is CC(C)CN(CC(C)C)C(=S)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea?
The InChIKey is AUHZBFDOLPNNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-11(2)8-18(9-12(3)4)16(21)17-13-5-6-14-15(7-13)20-10-19-14/h5-7,11-12H,8-10H2,1-4H3,(H,17,21).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea?
3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea has a molecular weight of 308.45 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea is sourced from PubChem (CID 19653231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).