1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea

C14H18N2O3S — CID 2955102

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18N2O3S/c20-14(15-9-11-2-1-5-17-11)16-10-3-4-12-13(8-10)19-7-6-18-12/h3-4,8,11H,1-2,5-7,9H2,(H2,15,16,20)
InChIKeyVVPSJMGACJKDRY-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.92
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 2955102) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID2955102
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
SMILESS=C(NCC1CCCO1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H18N2O3S/c20-14(15-9-11-2-1-5-17-11)16-10-3-4-12-13(8-10)19-7-6-18-12/h3-4,8,11H,1-2,5-7,9H2,(H2,15,16,20)
InChIKeyVVPSJMGACJKDRY-UHFFFAOYSA-N
XLogP1.92
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.92
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-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8619202
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
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(oxolan-2-ylmethyl)propanamide
CID 109015955
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
1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 883340
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]acetamide
CID 8000806
1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2913013

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea (CID 2955102) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea is S=C(NCC1CCCO1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is VVPSJMGACJKDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c20-14(15-9-11-2-1-5-17-11)16-10-3-4-12-13(8-10)19-7-6-18-12/h3-4,8,11H,1-2,5-7,9H2,(H2,15,16,20).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 294.38 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 2955102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).