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

C23H20N4O2S — CID 17375236

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
SMILESS=C(Nc1ccc2c(c1)OCCO2)Nc1cnn(Cc2cccc3ccccc23)c1
InChIInChI=1S/C23H20N4O2S/c30-23(25-18-8-9-21-22(12-18)29-11-10-28-21)26-19-13-24-27(15-19)14-17-6-3-5-16-4-1-2-7-20(16)17/h1-9,12-13,15H,10-11,14H2,(H2,25,26,30)
InChIKeyWEQNOIJBZNOMCD-UHFFFAOYSA-N
MW416.51 g/mol
LogP4.66
Rot. Bonds4

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea (PubChem CID 17375236) has the molecular formula C23H20N4O2S and a molecular weight of 416.51 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
PubChem CID17375236
Molecular FormulaC23H20N4O2S
Molecular Weight416.51 g/mol
Exact Mass416.13
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
SMILESS=C(Nc1ccc2c(c1)OCCO2)Nc1cnn(Cc2cccc3ccccc23)c1
InChIInChI=1S/C23H20N4O2S/c30-23(25-18-8-9-21-22(12-18)29-11-10-28-21)26-19-13-24-27(15-19)14-17-6-3-5-16-4-1-2-7-20(16)17/h1-9,12-13,15H,10-11,14H2,(H2,25,26,30)
InChIKeyWEQNOIJBZNOMCD-UHFFFAOYSA-N
XLogP4.66
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 54.66
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-(3,4-dichlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 19343204
1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679597
1-(3-chlorophenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 17300277
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757202
N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 19397856
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 19343206
1-[3-(dimethylamino)propyl]-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 19343176
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(naphthalen-1-ylmethyl)piperazine-1-carboxamide
CID 17349195
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-phenylthiourea
CID 4591472
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea
CID 17375195
1-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-amine
CID 110452856

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea (CID 17375236) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea is S=C(Nc1ccc2c(c1)OCCO2)Nc1cnn(Cc2cccc3ccccc23)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea?
The InChIKey is WEQNOIJBZNOMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2S/c30-23(25-18-8-9-21-22(12-18)29-11-10-28-21)26-19-13-24-27(15-19)14-17-6-3-5-16-4-1-2-7-20(16)17/h1-9,12-13,15H,10-11,14H2,(H2,25,26,30).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea has a molecular weight of 416.51 g/mol, XLogP of 4.66, 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-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 17375236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).