1-[(4-fluorophenyl)methyl]-3-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]urea

C13H14FN3OS2 — CID 45497731

IUPAC1-[(4-fluorophenyl)methyl]-3-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]urea
SMILESCSCc1csc(NC(=O)NCc2ccc(F)cc2)n1
InChIInChI=1S/C13H14FN3OS2/c1-19-7-11-8-20-13(16-11)17-12(18)15-6-9-2-4-10(14)5-3-9/h2-5,8H,6-7H2,1H3,(H2,15,16,17,18)
InChIKeyLZQAQBHRVSWOSM-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.47
Rot. Bonds5

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

1-[(4-fluorophenyl)methyl]-3-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]urea (PubChem CID 45497731) has the molecular formula C13H14FN3OS2 and a molecular weight of 311.41 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]urea
PubChem CID45497731
Molecular FormulaC13H14FN3OS2
Molecular Weight311.41 g/mol
Exact Mass311.06
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]urea
SMILESCSCc1csc(NC(=O)NCc2ccc(F)cc2)n1
InChIInChI=1S/C13H14FN3OS2/c1-19-7-11-8-20-13(16-11)17-12(18)15-6-9-2-4-10(14)5-3-9/h2-5,8H,6-7H2,1H3,(H2,15,16,17,18)
InChIKeyLZQAQBHRVSWOSM-UHFFFAOYSA-N
XLogP3.47
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]urea (CID 45497731) is 1-[(4-fluorophenyl)methyl]-3-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]urea is CSCc1csc(NC(=O)NCc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is LZQAQBHRVSWOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS2/c1-19-7-11-8-20-13(16-11)17-12(18)15-6-9-2-4-10(14)5-3-9/h2-5,8H,6-7H2,1H3,(H2,15,16,17,18).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]urea?
1-[(4-fluorophenyl)methyl]-3-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 311.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[4-(methylsulfanylmethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 45497731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).