1-(3-chloro-4-fluorophenyl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methylurea

C13H15ClFN3OS — CID 2817610

IUPAC1-(3-chloro-4-fluorophenyl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methylurea
SMILESCNC(=O)N(C1=NCC(C)(C)S1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFN3OS/c1-13(2)7-17-12(20-13)18(11(19)16-3)8-4-5-10(15)9(14)6-8/h4-6H,7H2,1-3H3,(H,16,19)
InChIKeyIECQTUZJASSLGZ-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.51
Rot. Bonds1

About 1-(3-chloro-4-fluorophenyl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methylurea

1-(3-chloro-4-fluorophenyl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methylurea (PubChem CID 2817610) has the molecular formula C13H15ClFN3OS and a molecular weight of 315.80 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methylurea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methylurea
PubChem CID2817610
Molecular FormulaC13H15ClFN3OS
Molecular Weight315.80 g/mol
Exact Mass315.06
IUPAC Name1-(3-chloro-4-fluorophenyl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methylurea
SMILESCNC(=O)N(C1=NCC(C)(C)S1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFN3OS/c1-13(2)7-17-12(20-13)18(11(19)16-3)8-4-5-10(15)9(14)6-8/h4-6H,7H2,1-3H3,(H,16,19)
InChIKeyIECQTUZJASSLGZ-UHFFFAOYSA-N
XLogP3.51
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methylurea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methylurea (CID 2817610) is 1-(3-chloro-4-fluorophenyl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methylurea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methylurea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methylurea is CNC(=O)N(C1=NCC(C)(C)S1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methylurea?
The InChIKey is IECQTUZJASSLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3OS/c1-13(2)7-17-12(20-13)18(11(19)16-3)8-4-5-10(15)9(14)6-8/h4-6H,7H2,1-3H3,(H,16,19).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methylurea?
1-(3-chloro-4-fluorophenyl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methylurea has a molecular weight of 315.80 g/mol, XLogP of 3.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-3-methylurea is sourced from PubChem (CID 2817610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).