1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]urea

C20H18FN3O3S2 — CID 16850428

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]urea
SMILESO=C(NCc1ccc2c(c1)OCO2)Nc1nc(CSCc2ccc(F)cc2)cs1
InChIInChI=1S/C20H18FN3O3S2/c21-15-4-1-13(2-5-15)9-28-10-16-11-29-20(23-16)24-19(25)22-8-14-3-6-17-18(7-14)27-12-26-17/h1-7,11H,8-10,12H2,(H2,22,23,24,25)
InChIKeyFNYGDOVTTCGWJG-UHFFFAOYSA-N
MW431.51 g/mol
LogP4.77
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]urea (PubChem CID 16850428) has the molecular formula C20H18FN3O3S2 and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]urea
PubChem CID16850428
Molecular FormulaC20H18FN3O3S2
Molecular Weight431.51 g/mol
Exact Mass431.08
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]urea
SMILESO=C(NCc1ccc2c(c1)OCO2)Nc1nc(CSCc2ccc(F)cc2)cs1
InChIInChI=1S/C20H18FN3O3S2/c21-15-4-1-13(2-5-15)9-28-10-16-11-29-20(23-16)24-19(25)22-8-14-3-6-17-18(7-14)27-12-26-17/h1-7,11H,8-10,12H2,(H2,22,23,24,25)
InChIKeyFNYGDOVTTCGWJG-UHFFFAOYSA-N
XLogP4.77
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]urea (CID 16850428) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]urea is O=C(NCc1ccc2c(c1)OCO2)Nc1nc(CSCc2ccc(F)cc2)cs1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]urea?
The InChIKey is FNYGDOVTTCGWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O3S2/c21-15-4-1-13(2-5-15)9-28-10-16-11-29-20(23-16)24-19(25)22-8-14-3-6-17-18(7-14)27-12-26-17/h1-7,11H,8-10,12H2,(H2,22,23,24,25).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 431.51 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-[(4-fluorophenyl)methylsulfanylmethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 16850428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).