1-(1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)thiourea

C20H16FN3O2S — CID 43000984

IUPAC1-(1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)thiourea
SMILESFc1ccccc1NC(=S)N(Cc1ccncc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H16FN3O2S/c21-16-3-1-2-4-17(16)23-20(27)24(12-14-7-9-22-10-8-14)15-5-6-18-19(11-15)26-13-25-18/h1-11H,12-13H2,(H,23,27)
InChIKeyIALNGYNMKJOFIO-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.35
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)thiourea

1-(1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)thiourea (PubChem CID 43000984) has the molecular formula C20H16FN3O2S and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)thiourea
PubChem CID43000984
Molecular FormulaC20H16FN3O2S
Molecular Weight381.43 g/mol
Exact Mass381.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)thiourea
SMILESFc1ccccc1NC(=S)N(Cc1ccncc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H16FN3O2S/c21-16-3-1-2-4-17(16)23-20(27)24(12-14-7-9-22-10-8-14)15-5-6-18-19(11-15)26-13-25-18/h1-11H,12-13H2,(H,23,27)
InChIKeyIALNGYNMKJOFIO-UHFFFAOYSA-N
XLogP4.35
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-benzyl-1-(pyridin-4-ylmethyl)thiourea
CID 43000980
1-(1,3-benzodioxol-5-yl)-3-butyl-1-(pyridin-4-ylmethyl)thiourea
CID 8658586
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-fluorophenyl)urea
CID 24612399
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(2-fluorophenyl)acetamide
CID 6970078
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea
CID 5174533
2-[acetyl(1,3-benzodioxol-5-yl)amino]-N-(pyridin-4-ylmethyl)acetamide
CID 113178253
1-N-(1,3-benzodioxol-5-yl)-3-N-(2-fluorophenyl)benzene-1,3-dicarboxamide
CID 109057439
N-(1,3-benzodioxol-5-yl)-N'-benzyl-N'-phenyloxamide
CID 108528257
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)-2-oxoacetamide
CID 44892087
N-[2-(2-fluoroanilino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 771880
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 875310
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-2-fluoroaniline
CID 43194906

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)thiourea (CID 43000984) is 1-(1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)thiourea is Fc1ccccc1NC(=S)N(Cc1ccncc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)thiourea?
The InChIKey is IALNGYNMKJOFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2S/c21-16-3-1-2-4-17(16)23-20(27)24(12-14-7-9-22-10-8-14)15-5-6-18-19(11-15)26-13-25-18/h1-11H,12-13H2,(H,23,27).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)thiourea?
1-(1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)thiourea has a molecular weight of 381.43 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(2-fluorophenyl)-1-(pyridin-4-ylmethyl)thiourea is sourced from PubChem (CID 43000984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).