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

C19H17FN4O2S — CID 17375234

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESFc1ccccc1Cn1ccc(NC(=S)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C19H17FN4O2S/c20-15-4-2-1-3-13(15)12-24-8-7-18(23-24)22-19(27)21-14-5-6-16-17(11-14)26-10-9-25-16/h1-8,11H,9-10,12H2,(H2,21,22,23,27)
InChIKeyIQICWOXMQMTLCB-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.65
Rot. Bonds4

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 17375234) has the molecular formula C19H17FN4O2S and a molecular weight of 384.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID17375234
Molecular FormulaC19H17FN4O2S
Molecular Weight384.44 g/mol
Exact Mass384.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESFc1ccccc1Cn1ccc(NC(=S)Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C19H17FN4O2S/c20-15-4-2-1-3-13(15)12-24-8-7-18(23-24)22-19(27)21-14-5-6-16-17(11-14)26-10-9-25-16/h1-8,11H,9-10,12H2,(H2,21,22,23,27)
InChIKeyIQICWOXMQMTLCB-UHFFFAOYSA-N
XLogP3.65
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.65
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-(1,3-dimethylpyrazol-4-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19342858
1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 19395220
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19343053
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 17375236
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-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19324905
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107431
1-(1-benzylpyrazol-3-yl)-3-(4-fluorophenyl)thiourea
CID 17284114
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
CID 19286071
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19344215
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide
CID 888685

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 17375234) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea is Fc1ccccc1Cn1ccc(NC(=S)Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is IQICWOXMQMTLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2S/c20-15-4-2-1-3-13(15)12-24-8-7-18(23-24)22-19(27)21-14-5-6-16-17(11-14)26-10-9-25-16/h1-8,11H,9-10,12H2,(H2,21,22,23,27).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 384.44 g/mol, XLogP of 3.65, 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-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 17375234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).