1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea

C13H16N2O2S — CID 7944367

IUPAC1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea
SMILESS=C(NC[C@@H]1COc2ccccc2O1)NC1CC1
InChIInChI=1S/C13H16N2O2S/c18-13(15-9-5-6-9)14-7-10-8-16-11-3-1-2-4-12(11)17-10/h1-4,9-10H,5-8H2,(H2,14,15,18)/t10-/m1/s1
InChIKeyWEHMWDHVOKSMHW-SNVBAGLBSA-N
MW264.35 g/mol
LogP1.45
Rot. Bonds3

About 1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea

1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea (PubChem CID 7944367) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea
PubChem CID7944367
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea
SMILESS=C(NC[C@@H]1COc2ccccc2O1)NC1CC1
InChIInChI=1S/C13H16N2O2S/c18-13(15-9-5-6-9)14-7-10-8-16-11-3-1-2-4-12(11)17-10/h1-4,9-10H,5-8H2,(H2,14,15,18)/t10-/m1/s1
InChIKeyWEHMWDHVOKSMHW-SNVBAGLBSA-N
XLogP1.45
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.45
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-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea
CID 98309854
1-cyclohexyl-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 5057406
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-fluorophenyl)thiourea
CID 8000456
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioylamino)propanoic acid
CID 127055437
1-(3,5-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea
CID 55433827
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 7944357
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2,3-dimethylphenyl)thiourea
CID 8660442
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8749780
2-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamothioyl]benzamide
CID 40562277
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamothioyl)benzamide
CID 2821754
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea
CID 4838392

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea (CID 7944367) is 1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea is S=C(NC[C@@H]1COc2ccccc2O1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea?
The InChIKey is WEHMWDHVOKSMHW-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16N2O2S/c18-13(15-9-5-6-9)14-7-10-8-16-11-3-1-2-4-12(11)17-10/h1-4,9-10H,5-8H2,(H2,14,15,18)/t10-/m1/s1.
What are the key properties of 1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea?
1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea has a molecular weight of 264.35 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiourea is sourced from PubChem (CID 7944367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).