1-[(2-bromophenyl)methyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea

C13H14BrN3OS — CID 108897956

IUPAC1-[(2-bromophenyl)methyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea
SMILESCc1nc(NC(=O)NCc2ccccc2Br)sc1C
InChIInChI=1S/C13H14BrN3OS/c1-8-9(2)19-13(16-8)17-12(18)15-7-10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3,(H2,15,16,17,18)
InChIKeyMBLLJVFSMBEORH-UHFFFAOYSA-N
MW340.25 g/mol
LogP3.84
Rot. Bonds3

About 1-[(2-bromophenyl)methyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea

1-[(2-bromophenyl)methyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea (PubChem CID 108897956) has the molecular formula C13H14BrN3OS and a molecular weight of 340.25 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea
PubChem CID108897956
Molecular FormulaC13H14BrN3OS
Molecular Weight340.25 g/mol
Exact Mass339.00
IUPAC Name1-[(2-bromophenyl)methyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea
SMILESCc1nc(NC(=O)NCc2ccccc2Br)sc1C
InChIInChI=1S/C13H14BrN3OS/c1-8-9(2)19-13(16-8)17-12(18)15-7-10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3,(H2,15,16,17,18)
InChIKeyMBLLJVFSMBEORH-UHFFFAOYSA-N
XLogP3.84
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyanomethyl)-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea
CID 108864824
2-(2-bromophenoxy)-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 19178789
1-[(2-bromophenyl)methyl]-3-(2,4-dimethylphenyl)urea
CID 108897860
2-[1-(2-bromophenyl)ethylamino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 112811581
methyl 2-[(2-bromophenyl)methylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 115423972
methyl (2S)-3-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylpropanoate
CID 97002797
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(3-oxobutyl)urea
CID 108895174
N-[(2-bromophenyl)methyl]acetamide
CID 2824953
1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3559637
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-thiophen-2-ylurea
CID 110706893
(2R)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamoylamino]-2-phenylacetic acid
CID 61465850
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-[(E)-2-phenylethenyl]urea
CID 108903306

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea (CID 108897956) is 1-[(2-bromophenyl)methyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea is Cc1nc(NC(=O)NCc2ccccc2Br)sc1C.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea?
The InChIKey is MBLLJVFSMBEORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3OS/c1-8-9(2)19-13(16-8)17-12(18)15-7-10-5-3-4-6-11(10)14/h3-6H,7H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 1-[(2-bromophenyl)methyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea?
1-[(2-bromophenyl)methyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea has a molecular weight of 340.25 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-(4,5-dimethyl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 108897956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).