1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)thiourea

C14H10ClFN2O2S — CID 677472

IUPAC1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C14H10ClFN2O2S/c15-10-5-8(1-3-11(10)16)17-14(21)18-9-2-4-12-13(6-9)20-7-19-12/h1-6H,7H2,(H2,17,18,21)
InChIKeyVXBRSDFETOOMOF-UHFFFAOYSA-N
MW324.76 g/mol
LogP4.02
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)thiourea

1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)thiourea (PubChem CID 677472) has the molecular formula C14H10ClFN2O2S and a molecular weight of 324.76 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)thiourea
PubChem CID677472
Molecular FormulaC14H10ClFN2O2S
Molecular Weight324.76 g/mol
Exact Mass324.01
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)thiourea
SMILESFc1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C14H10ClFN2O2S/c15-10-5-8(1-3-11(10)16)17-14(21)18-9-2-4-12-13(6-9)20-7-19-12/h1-6H,7H2,(H2,17,18,21)
InChIKeyVXBRSDFETOOMOF-UHFFFAOYSA-N
XLogP4.02
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)thiourea (CID 677472) is 1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)thiourea is Fc1ccc(NC(=S)Nc2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)thiourea?
The InChIKey is VXBRSDFETOOMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O2S/c15-10-5-8(1-3-11(10)16)17-14(21)18-9-2-4-12-13(6-9)20-7-19-12/h1-6H,7H2,(H2,17,18,21).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)thiourea?
1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)thiourea has a molecular weight of 324.76 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-fluorophenyl)thiourea is sourced from PubChem (CID 677472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).