1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea

C19H18N4O2S — CID 17375195

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea
SMILESS=C(Nc1cccc(Cn2cccn2)c1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N4O2S/c26-19(22-16-5-6-17-18(12-16)25-10-9-24-17)21-15-4-1-3-14(11-15)13-23-8-2-7-20-23/h1-8,11-12H,9-10,13H2,(H2,21,22,26)
InChIKeyMRNBBDAHLYQNKN-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.51
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea (PubChem CID 17375195) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea
PubChem CID17375195
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea
SMILESS=C(Nc1cccc(Cn2cccn2)c1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H18N4O2S/c26-19(22-16-5-6-17-18(12-16)25-10-9-24-17)21-15-4-1-3-14(11-15)13-23-8-2-7-20-23/h1-8,11-12H,9-10,13H2,(H2,21,22,26)
InChIKeyMRNBBDAHLYQNKN-UHFFFAOYSA-N
XLogP3.51
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea
CID 970237
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylthiourea
CID 4591472
N-[3-(pyrazol-1-ylmethyl)phenyl]morpholine-4-carboxamide
CID 34688755
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 17375234
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 17375236
1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 53489119
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine
CID 119119807
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 119119806
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 2731589
1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 3604933
2-amino-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 43697329
(3R)-3-hydroxy-N-[3-(pyrazol-1-ylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 111431314

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea (CID 17375195) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea is S=C(Nc1cccc(Cn2cccn2)c1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea?
The InChIKey is MRNBBDAHLYQNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c26-19(22-16-5-6-17-18(12-16)25-10-9-24-17)21-15-4-1-3-14(11-15)13-23-8-2-7-20-23/h1-8,11-12H,9-10,13H2,(H2,21,22,26).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea has a molecular weight of 366.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea is sourced from PubChem (CID 17375195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).