1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-1-methylurea

C16H20FN3OS — CID 56893986

IUPAC1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-1-methylurea
SMILESCc1nc(C(C)N(C)C(=O)NCc2cccc(F)c2)c(C)s1
InChIInChI=1S/C16H20FN3OS/c1-10(15-11(2)22-12(3)19-15)20(4)16(21)18-9-13-6-5-7-14(17)8-13/h5-8,10H,9H2,1-4H3,(H,18,21)
InChIKeyFLYGEJFRJBGZBY-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.80
Rot. Bonds4

About 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-1-methylurea

1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-1-methylurea (PubChem CID 56893986) has the molecular formula C16H20FN3OS and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-1-methylurea
PubChem CID56893986
Molecular FormulaC16H20FN3OS
Molecular Weight321.42 g/mol
Exact Mass321.13
IUPAC Name1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-1-methylurea
SMILESCc1nc(C(C)N(C)C(=O)NCc2cccc(F)c2)c(C)s1
InChIInChI=1S/C16H20FN3OS/c1-10(15-11(2)22-12(3)19-15)20(4)16(21)18-9-13-6-5-7-14(17)8-13/h5-8,10H,9H2,1-4H3,(H,18,21)
InChIKeyFLYGEJFRJBGZBY-UHFFFAOYSA-N
XLogP3.80
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-1-methylurea?
The IUPAC name of 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-1-methylurea (CID 56893986) is 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-1-methylurea.
What is the SMILES notation for 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-1-methylurea?
The canonical SMILES for 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-1-methylurea is Cc1nc(C(C)N(C)C(=O)NCc2cccc(F)c2)c(C)s1.
What is the InChIKey of 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-1-methylurea?
The InChIKey is FLYGEJFRJBGZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3OS/c1-10(15-11(2)22-12(3)19-15)20(4)16(21)18-9-13-6-5-7-14(17)8-13/h5-8,10H,9H2,1-4H3,(H,18,21).
What are the key properties of 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-1-methylurea?
1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-1-methylurea has a molecular weight of 321.42 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-[(3-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 56893986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).