1-(5-bromo-2,4-dimethoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea

C12H13BrN4O3S — CID 11406150

IUPAC1-(5-bromo-2,4-dimethoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
SMILESCOc1cc(OC)c(NC(=O)Nc2nnc(C)s2)cc1Br
InChIInChI=1S/C12H13BrN4O3S/c1-6-16-17-12(21-6)15-11(18)14-8-4-7(13)9(19-2)5-10(8)20-3/h4-5H,1-3H3,(H2,14,15,17,18)
InChIKeyHAIMTHJBJPELSB-UHFFFAOYSA-N
MW373.23 g/mol
LogP3.27
Rot. Bonds4

About 1-(5-bromo-2,4-dimethoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea

1-(5-bromo-2,4-dimethoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 11406150) has the molecular formula C12H13BrN4O3S and a molecular weight of 373.23 g/mol. Its IUPAC name is 1-(5-bromo-2,4-dimethoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(5-bromo-2,4-dimethoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID11406150
Molecular FormulaC12H13BrN4O3S
Molecular Weight373.23 g/mol
Exact Mass371.99
IUPAC Name1-(5-bromo-2,4-dimethoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea
SMILESCOc1cc(OC)c(NC(=O)Nc2nnc(C)s2)cc1Br
InChIInChI=1S/C12H13BrN4O3S/c1-6-16-17-12(21-6)15-11(18)14-8-4-7(13)9(19-2)5-10(8)20-3/h4-5H,1-3H3,(H2,14,15,17,18)
InChIKeyHAIMTHJBJPELSB-UHFFFAOYSA-N
XLogP3.27
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.23
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-bromo-1,3,4-thiadiazol-2-yl)-3-(5-chloro-2,4-dimethoxyphenyl)urea
CID 10046114
1-(5-chloro-2,4-dimethoxyphenyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 11246047
1-(4-bromo-2,5-dimethoxyphenyl)-3-(4-methylphenyl)urea
CID 19170100
3-bromo-5-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propoxybenzamide
CID 18076244
4-acetamido-5-chloro-2-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 6490620
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)urea
CID 881043
N-(5-bromo-2,4-dimethoxyphenyl)-2-methylpyrazole-3-carboxamide
CID 86801789
N-(5-bromo-4-methoxy-2-methylphenyl)acetamide
CID 66766852
N-(5-amino-1,3,4-thiadiazol-2-yl)-3-bromo-4-methoxybenzamide
CID 79513171
4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 163390637
(2R)-2-(2,5-dimethoxyanilino)-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8562270
1-(2,4-dimethoxy-5-nitrophenyl)-3-(5-methyl-1,3-thiazol-2-yl)urea
CID 11416467

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2,4-dimethoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(5-bromo-2,4-dimethoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea (CID 11406150) is 1-(5-bromo-2,4-dimethoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(5-bromo-2,4-dimethoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(5-bromo-2,4-dimethoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea is COc1cc(OC)c(NC(=O)Nc2nnc(C)s2)cc1Br.
What is the InChIKey of 1-(5-bromo-2,4-dimethoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is HAIMTHJBJPELSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O3S/c1-6-16-17-12(21-6)15-11(18)14-8-4-7(13)9(19-2)5-10(8)20-3/h4-5H,1-3H3,(H2,14,15,17,18).
What are the key properties of 1-(5-bromo-2,4-dimethoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea?
1-(5-bromo-2,4-dimethoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 373.23 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2,4-dimethoxyphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 11406150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).