1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C13H16N2O3S — CID 8619202

IUPAC1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@@H]1CCCO1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N2O3S/c19-13(14-7-10-2-1-5-16-10)15-9-3-4-11-12(6-9)18-8-17-11/h3-4,6,10H,1-2,5,7-8H2,(H2,14,15,19)/t10-/m0/s1
InChIKeyNVFNPDXHBOIQTD-JTQLQIEISA-N
MW280.35 g/mol
LogP1.88
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 8619202) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID8619202
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@@H]1CCCO1)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C13H16N2O3S/c19-13(14-7-10-2-1-5-16-10)15-9-3-4-11-12(6-9)18-8-17-11/h3-4,6,10H,1-2,5,7-8H2,(H2,14,15,19)/t10-/m0/s1
InChIKeyNVFNPDXHBOIQTD-JTQLQIEISA-N
XLogP1.88
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 2955102
1-N'-(1,3-benzodioxol-5-yl)-1-N-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
CID 108973367
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 27474064
1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 27600507
1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 841681
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
1-(3,5-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8658316
1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 2105675
1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19677559
N-(1,3-benzodioxol-5-yl)-2-(oxan-2-yl)acetamide
CID 110426347
1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 883340
1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2913013

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 8619202) is 1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is S=C(NC[C@@H]1CCCO1)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is NVFNPDXHBOIQTD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O3S/c19-13(14-7-10-2-1-5-16-10)15-9-3-4-11-12(6-9)18-8-17-11/h3-4,6,10H,1-2,5,7-8H2,(H2,14,15,19)/t10-/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 280.35 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8619202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).