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

C14H15BrN2OS — CID 86882937

IUPAC1-(3-bromo-2-methylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CNC(=O)Nc1cccc(Br)c1C
InChIInChI=1S/C14H15BrN2OS/c1-9-6-7-19-13(9)8-16-14(18)17-12-5-3-4-11(15)10(12)2/h3-7H,8H2,1-2H3,(H2,16,17,18)
InChIKeyPAGZCRAUDRDDBY-UHFFFAOYSA-N
MW339.26 g/mol
LogP4.45
Rot. Bonds3

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

1-(3-bromo-2-methylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea (PubChem CID 86882937) has the molecular formula C14H15BrN2OS and a molecular weight of 339.26 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
PubChem CID86882937
Molecular FormulaC14H15BrN2OS
Molecular Weight339.26 g/mol
Exact Mass338.01
IUPAC Name1-(3-bromo-2-methylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
SMILESCc1ccsc1CNC(=O)Nc1cccc(Br)c1C
InChIInChI=1S/C14H15BrN2OS/c1-9-6-7-19-13(9)8-16-14(18)17-12-5-3-4-11(15)10(12)2/h3-7H,8H2,1-2H3,(H2,16,17,18)
InChIKeyPAGZCRAUDRDDBY-UHFFFAOYSA-N
XLogP4.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 47031800
1-(3-bromo-2-methylphenyl)-3-[(1-hydroxycyclopentyl)methyl]urea
CID 111103751
1-(2-chloro-4-fluorophenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 47032127
1-(3-methylsulfanylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 47031902
1-[(3-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]urea
CID 33420120
3-fluoro-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
CID 81497678
1-[(2-bromophenyl)methyl]-3-(3-chloro-2-methylphenyl)urea
CID 17379764
1-[(3-methylthiophen-2-yl)methyl]-3-(2-phenylethyl)urea
CID 33421608
N-(3-bromo-2-methylphenyl)-2-hydroxyacetamide
CID 123237382
ethyl 2-[(3-methylthiophen-2-yl)methylcarbamoylamino]acetate
CID 112730433
1-(3-bromo-2-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474479
2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 112725782

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea (CID 86882937) is 1-(3-bromo-2-methylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea is Cc1ccsc1CNC(=O)Nc1cccc(Br)c1C.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea?
The InChIKey is PAGZCRAUDRDDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2OS/c1-9-6-7-19-13(9)8-16-14(18)17-12-5-3-4-11(15)10(12)2/h3-7H,8H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(3-bromo-2-methylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea?
1-(3-bromo-2-methylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea has a molecular weight of 339.26 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 86882937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).