1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea

C15H14N2O2S — CID 4591472

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H14N2O2S/c20-15(16-11-4-2-1-3-5-11)17-12-6-7-13-14(10-12)19-9-8-18-13/h1-7,10H,8-9H2,(H2,16,17,20)
InChIKeyPAMFMUDNDFOWJT-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.27
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea (PubChem CID 4591472) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
PubChem CID4591472
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H14N2O2S/c20-15(16-11-4-2-1-3-5-11)17-12-6-7-13-14(10-12)19-9-8-18-13/h1-7,10H,8-9H2,(H2,16,17,20)
InChIKeyPAMFMUDNDFOWJT-UHFFFAOYSA-N
XLogP3.27
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.27
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-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 2731589
1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 53489119
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19316537
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 92534616
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(4-methylphenyl)-phenylmethyl]thiourea
CID 133215789
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide
CID 888685
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-[(S)-(3-methylphenyl)-phenylmethyl]thiourea
CID 100727132
1-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)methanethioamide
CID 10798947
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea
CID 17375195
1-(4-bromo-2-fluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 46924188
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-phenoxyphenyl)urea
CID 110372022

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea (CID 4591472) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea is S=C(Nc1ccccc1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea?
The InChIKey is PAMFMUDNDFOWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c20-15(16-11-4-2-1-3-5-11)17-12-6-7-13-14(10-12)19-9-8-18-13/h1-7,10H,8-9H2,(H2,16,17,20).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea has a molecular weight of 286.36 g/mol, XLogP of 3.27, 2 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-phenylthiourea is sourced from PubChem (CID 4591472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).