1-(3-bromophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea

C13H13BrN2OS — CID 47031800

IUPAC1-(3-bromophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CNC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C13H13BrN2OS/c1-9-5-6-18-12(9)8-15-13(17)16-11-4-2-3-10(14)7-11/h2-7H,8H2,1H3,(H2,15,16,17)
InChIKeyMYUHJKSQFVWUSG-UHFFFAOYSA-N
MW325.23 g/mol
LogP4.14
Rot. Bonds3

About 1-(3-bromophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea

1-(3-bromophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea (PubChem CID 47031800) has the molecular formula C13H13BrN2OS and a molecular weight of 325.23 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
PubChem CID47031800
Molecular FormulaC13H13BrN2OS
Molecular Weight325.23 g/mol
Exact Mass323.99
IUPAC Name1-(3-bromophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CNC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C13H13BrN2OS/c1-9-5-6-18-12(9)8-15-13(17)16-11-4-2-3-10(14)7-11/h2-7H,8H2,1H3,(H2,15,16,17)
InChIKeyMYUHJKSQFVWUSG-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-(3-methylsulfanylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 47031902
1-(3-bromo-2-methylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 86882937
N-(3-bromophenyl)-3-methylthiophene-2-carboxamide
CID 3480316
1-(3-chloro-4-methoxyphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 47032336
5-bromo-2-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 79012096
1-[(3-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]urea
CID 33420120
1-(3-bromophenyl)-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108870224
1-[2-hydroxy-2-(3-methylthiophen-2-yl)ethyl]-3-(3-methylphenyl)urea
CID 90496950
1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111883471
methyl 2-[(3-bromophenyl)carbamoylamino]acetate
CID 108870222
2-[(3-bromophenyl)carbamoylamino]-N-methylacetamide
CID 47031802
1-(3-bromophenyl)-3-(3-oxobutyl)urea
CID 108895170

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-(3-bromophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea (CID 47031800) is 1-(3-bromophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-(3-bromophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea is Cc1ccsc1CNC(=O)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea?
The InChIKey is MYUHJKSQFVWUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2OS/c1-9-5-6-18-12(9)8-15-13(17)16-11-4-2-3-10(14)7-11/h2-7H,8H2,1H3,(H2,15,16,17).
What are the key properties of 1-(3-bromophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea?
1-(3-bromophenyl)-3-[(3-methylthiophen-2-yl)methyl]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-bromophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 47031800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).