1-(3-bromo-4-methylphenyl)-3-(thiophen-3-ylmethyl)urea

C13H13BrN2OS — CID 78874516

IUPAC1-(3-bromo-4-methylphenyl)-3-(thiophen-3-ylmethyl)urea
SMILESCc1ccc(NC(=O)NCc2ccsc2)cc1Br
InChIInChI=1S/C13H13BrN2OS/c1-9-2-3-11(6-12(9)14)16-13(17)15-7-10-4-5-18-8-10/h2-6,8H,7H2,1H3,(H2,15,16,17)
InChIKeyFFFXTUWMAJWILA-UHFFFAOYSA-N
MW325.23 g/mol
LogP4.14
Rot. Bonds3

About 1-(3-bromo-4-methylphenyl)-3-(thiophen-3-ylmethyl)urea

1-(3-bromo-4-methylphenyl)-3-(thiophen-3-ylmethyl)urea (PubChem CID 78874516) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-3-(thiophen-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-3-(thiophen-3-ylmethyl)urea
PubChem CID78874516
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name1-(3-bromo-4-methylphenyl)-3-(thiophen-3-ylmethyl)urea
SMILESCc1ccc(NC(=O)NCc2ccsc2)cc1Br
InChIInChI=1S/C13H13BrN2OS/c1-9-2-3-11(6-12(9)14)16-13(17)15-7-10-4-5-18-8-10/h2-6,8H,7H2,1H3,(H2,15,16,17)
InChIKeyFFFXTUWMAJWILA-UHFFFAOYSA-N
XLogP4.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-acetylphenyl)-3-(thiophen-3-ylmethyl)urea
CID 60765071
N-(3-bromo-4-methylphenyl)thiophene-3-carboxamide
CID 55027767
1-(3-bromo-4-methylphenyl)-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea
CID 78874640
1-[3-(1-hydroxyethyl)phenyl]-3-(thiophen-3-ylmethyl)urea
CID 55173709
N-[4-[[(3-bromo-4-methylphenyl)carbamoylamino]methyl]phenyl]furan-2-carboxamide
CID 78870406
N-(4-bromo-3-methylphenyl)-2-thiophen-3-ylacetamide
CID 2486757
2-bromo-5-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 115296801
3,5-dibromo-2-(thiophen-3-ylmethylcarbamoylamino)benzoic acid
CID 63244637
1-(3-bromo-4-methylphenyl)-3-(4-methylphenyl)urea
CID 60728805
3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167165
1-[1-(2-methylpropyl)indol-5-yl]-3-(thiophen-3-ylmethyl)urea
CID 56528070
1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea
CID 78892734

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-3-(thiophen-3-ylmethyl)urea?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-3-(thiophen-3-ylmethyl)urea (CID 78874516) is 1-(3-bromo-4-methylphenyl)-3-(thiophen-3-ylmethyl)urea.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-3-(thiophen-3-ylmethyl)urea?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-3-(thiophen-3-ylmethyl)urea is Cc1ccc(NC(=O)NCc2ccsc2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-3-(thiophen-3-ylmethyl)urea?
The InChIKey is FFFXTUWMAJWILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-9-2-3-11(6-12(9)14)16-13(17)15-7-10-4-5-18-8-10/h2-6,8H,7H2,1H3,(H2,15,16,17).
What are the key properties of 1-(3-bromo-4-methylphenyl)-3-(thiophen-3-ylmethyl)urea?
1-(3-bromo-4-methylphenyl)-3-(thiophen-3-ylmethyl)urea has a molecular weight of 325.23 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-3-(thiophen-3-ylmethyl)urea is sourced from PubChem (CID 78874516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).