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

C15H17BrClN3OS — CID 99815165

IUPAC1-(4-bromo-2-chlorophenyl)-3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-methylurea
SMILESCc1nc(CCNC(=O)N(C)c2ccc(Br)cc2Cl)sc1C
InChIInChI=1S/C15H17BrClN3OS/c1-9-10(2)22-14(19-9)6-7-18-15(21)20(3)13-5-4-11(16)8-12(13)17/h4-5,8H,6-7H2,1-3H3,(H,18,21)
InChIKeyKTDSZNWRNNCJLB-UHFFFAOYSA-N
MW402.75 g/mol
LogP4.56
Rot. Bonds4

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

1-(4-bromo-2-chlorophenyl)-3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-methylurea (PubChem CID 99815165) has the molecular formula C15H17BrClN3OS and a molecular weight of 402.75 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-methylurea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-methylurea
PubChem CID99815165
Molecular FormulaC15H17BrClN3OS
Molecular Weight402.75 g/mol
Exact Mass401.00
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-methylurea
SMILESCc1nc(CCNC(=O)N(C)c2ccc(Br)cc2Cl)sc1C
InChIInChI=1S/C15H17BrClN3OS/c1-9-10(2)22-14(19-9)6-7-18-15(21)20(3)13-5-4-11(16)8-12(13)17/h4-5,8H,6-7H2,1-3H3,(H,18,21)
InChIKeyKTDSZNWRNNCJLB-UHFFFAOYSA-N
XLogP4.56
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.75
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-methylurea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-methylurea (CID 99815165) is 1-(4-bromo-2-chlorophenyl)-3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-methylurea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-methylurea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-methylurea is Cc1nc(CCNC(=O)N(C)c2ccc(Br)cc2Cl)sc1C.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-methylurea?
The InChIKey is KTDSZNWRNNCJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClN3OS/c1-9-10(2)22-14(19-9)6-7-18-15(21)20(3)13-5-4-11(16)8-12(13)17/h4-5,8H,6-7H2,1-3H3,(H,18,21).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-methylurea?
1-(4-bromo-2-chlorophenyl)-3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-methylurea has a molecular weight of 402.75 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-1-methylurea is sourced from PubChem (CID 99815165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).