1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea

C14H20N2O2S — CID 92534613

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea
SMILESCCC[C@H](C)NC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H20N2O2S/c1-3-4-10(2)15-14(19)16-11-5-6-12-13(9-11)18-8-7-17-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,15,16,19)/t10-/m0/s1
InChIKeyOJXCBXJPRYLDAU-JTQLQIEISA-N
MW280.39 g/mol
LogP2.93
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea (PubChem CID 92534613) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea
PubChem CID92534613
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea
SMILESCCC[C@H](C)NC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H20N2O2S/c1-3-4-10(2)15-14(19)16-11-5-6-12-13(9-11)18-8-7-17-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,15,16,19)/t10-/m0/s1
InChIKeyOJXCBXJPRYLDAU-JTQLQIEISA-N
XLogP2.93
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.93
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(dipentylamino)propan-2-yl]thiourea
CID 17376718
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 92534616
1-(1,3-benzodioxol-5-yl)-3-heptan-2-ylthiourea
CID 19650945
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiourea
CID 8629267
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3851592
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100708369
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580045
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(4-methylphenyl)propyl]thiourea
CID 100650540
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea
CID 17375583
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
CID 100647673
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(1R)-1-(4-methoxyphenyl)propyl]thiourea
CID 100652324
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 2731589

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea (CID 92534613) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea is CCC[C@H](C)NC(=S)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea?
The InChIKey is OJXCBXJPRYLDAU-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-3-4-10(2)15-14(19)16-11-5-6-12-13(9-11)18-8-7-17-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H2,15,16,19)/t10-/m0/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea has a molecular weight of 280.39 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-pentan-2-yl]thiourea is sourced from PubChem (CID 92534613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).