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

C13H12FN5OS — CID 71857754

IUPAC1-(2-cyano-4-fluorophenyl)-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea
SMILESCNc1nc(CNC(=O)Nc2ccc(F)cc2C#N)cs1
InChIInChI=1S/C13H12FN5OS/c1-16-13-18-10(7-21-13)6-17-12(20)19-11-3-2-9(14)4-8(11)5-15/h2-4,7H,6H2,1H3,(H,16,18)(H2,17,19,20)
InChIKeyFQWZNZOVFLVATI-UHFFFAOYSA-N
MW305.34 g/mol
LogP2.52
Rot. Bonds4

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

1-(2-cyano-4-fluorophenyl)-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea (PubChem CID 71857754) has the molecular formula C13H12FN5OS and a molecular weight of 305.34 g/mol. Its IUPAC name is 1-(2-cyano-4-fluorophenyl)-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-cyano-4-fluorophenyl)-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea
PubChem CID71857754
Molecular FormulaC13H12FN5OS
Molecular Weight305.34 g/mol
Exact Mass305.07
IUPAC Name1-(2-cyano-4-fluorophenyl)-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea
SMILESCNc1nc(CNC(=O)Nc2ccc(F)cc2C#N)cs1
InChIInChI=1S/C13H12FN5OS/c1-16-13-18-10(7-21-13)6-17-12(20)19-11-3-2-9(14)4-8(11)5-15/h2-4,7H,6H2,1H3,(H,16,18)(H2,17,19,20)
InChIKeyFQWZNZOVFLVATI-UHFFFAOYSA-N
XLogP2.52
TPSA89.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea?
The IUPAC name of 1-(2-cyano-4-fluorophenyl)-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea (CID 71857754) is 1-(2-cyano-4-fluorophenyl)-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea.
What is the SMILES notation for 1-(2-cyano-4-fluorophenyl)-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea?
The canonical SMILES for 1-(2-cyano-4-fluorophenyl)-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea is CNc1nc(CNC(=O)Nc2ccc(F)cc2C#N)cs1.
What is the InChIKey of 1-(2-cyano-4-fluorophenyl)-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea?
The InChIKey is FQWZNZOVFLVATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5OS/c1-16-13-18-10(7-21-13)6-17-12(20)19-11-3-2-9(14)4-8(11)5-15/h2-4,7H,6H2,1H3,(H,16,18)(H2,17,19,20).
What are the key properties of 1-(2-cyano-4-fluorophenyl)-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea?
1-(2-cyano-4-fluorophenyl)-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea has a molecular weight of 305.34 g/mol, XLogP of 2.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-4-fluorophenyl)-3-[[2-(methylamino)-1,3-thiazol-4-yl]methyl]urea is sourced from PubChem (CID 71857754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).