1-[(5-bromothiophen-3-yl)methyl]-3-(3,5-dichlorophenyl)-1-methylurea

C13H11BrCl2N2OS — CID 107653640

IUPAC1-[(5-bromothiophen-3-yl)methyl]-3-(3,5-dichlorophenyl)-1-methylurea
SMILESCN(Cc1csc(Br)c1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H11BrCl2N2OS/c1-18(6-8-2-12(14)20-7-8)13(19)17-11-4-9(15)3-10(16)5-11/h2-5,7H,6H2,1H3,(H,17,19)
InChIKeyXAOLJFRQQWFTFN-UHFFFAOYSA-N
MW394.12 g/mol
LogP5.48
Rot. Bonds3

About 1-[(5-bromothiophen-3-yl)methyl]-3-(3,5-dichlorophenyl)-1-methylurea

1-[(5-bromothiophen-3-yl)methyl]-3-(3,5-dichlorophenyl)-1-methylurea (PubChem CID 107653640) has the molecular formula C13H11BrCl2N2OS and a molecular weight of 394.12 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl]-3-(3,5-dichlorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl]-3-(3,5-dichlorophenyl)-1-methylurea
PubChem CID107653640
Molecular FormulaC13H11BrCl2N2OS
Molecular Weight394.12 g/mol
Exact Mass391.92
IUPAC Name1-[(5-bromothiophen-3-yl)methyl]-3-(3,5-dichlorophenyl)-1-methylurea
SMILESCN(Cc1csc(Br)c1)C(=O)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H11BrCl2N2OS/c1-18(6-8-2-12(14)20-7-8)13(19)17-11-4-9(15)3-10(16)5-11/h2-5,7H,6H2,1H3,(H,17,19)
InChIKeyXAOLJFRQQWFTFN-UHFFFAOYSA-N
XLogP5.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.12
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-3-(3,5-dichlorophenyl)-1-methylurea?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-3-(3,5-dichlorophenyl)-1-methylurea (CID 107653640) is 1-[(5-bromothiophen-3-yl)methyl]-3-(3,5-dichlorophenyl)-1-methylurea.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl]-3-(3,5-dichlorophenyl)-1-methylurea?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl]-3-(3,5-dichlorophenyl)-1-methylurea is CN(Cc1csc(Br)c1)C(=O)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl]-3-(3,5-dichlorophenyl)-1-methylurea?
The InChIKey is XAOLJFRQQWFTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2N2OS/c1-18(6-8-2-12(14)20-7-8)13(19)17-11-4-9(15)3-10(16)5-11/h2-5,7H,6H2,1H3,(H,17,19).
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl]-3-(3,5-dichlorophenyl)-1-methylurea?
1-[(5-bromothiophen-3-yl)methyl]-3-(3,5-dichlorophenyl)-1-methylurea has a molecular weight of 394.12 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl]-3-(3,5-dichlorophenyl)-1-methylurea is sourced from PubChem (CID 107653640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).