1-[(2,5-dichlorothiophen-3-yl)methyl]-3-methylurea

C7H8Cl2N2OS — CID 126991906

IUPAC1-[(2,5-dichlorothiophen-3-yl)methyl]-3-methylurea
SMILESCNC(=O)NCc1cc(Cl)sc1Cl
InChIInChI=1S/C7H8Cl2N2OS/c1-10-7(12)11-3-4-2-5(8)13-6(4)9/h2H,3H2,1H3,(H2,10,11,12)
InChIKeyCAZUXRJJOCITRS-UHFFFAOYSA-N
MW239.13 g/mol
LogP2.48
Rot. Bonds2

About 1-[(2,5-dichlorothiophen-3-yl)methyl]-3-methylurea

1-[(2,5-dichlorothiophen-3-yl)methyl]-3-methylurea (PubChem CID 126991906) has the molecular formula C7H8Cl2N2OS and a molecular weight of 239.13 g/mol. Its IUPAC name is 1-[(2,5-dichlorothiophen-3-yl)methyl]-3-methylurea.

Molecular Properties

Compound Name1-[(2,5-dichlorothiophen-3-yl)methyl]-3-methylurea
PubChem CID126991906
Molecular FormulaC7H8Cl2N2OS
Molecular Weight239.13 g/mol
Exact Mass237.97
IUPAC Name1-[(2,5-dichlorothiophen-3-yl)methyl]-3-methylurea
SMILESCNC(=O)NCc1cc(Cl)sc1Cl
InChIInChI=1S/C7H8Cl2N2OS/c1-10-7(12)11-3-4-2-5(8)13-6(4)9/h2H,3H2,1H3,(H2,10,11,12)
InChIKeyCAZUXRJJOCITRS-UHFFFAOYSA-N
XLogP2.48
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.13
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dichlorothiophen-3-yl)methyl]-3-methylurea?
The IUPAC name of 1-[(2,5-dichlorothiophen-3-yl)methyl]-3-methylurea (CID 126991906) is 1-[(2,5-dichlorothiophen-3-yl)methyl]-3-methylurea.
What is the SMILES notation for 1-[(2,5-dichlorothiophen-3-yl)methyl]-3-methylurea?
The canonical SMILES for 1-[(2,5-dichlorothiophen-3-yl)methyl]-3-methylurea is CNC(=O)NCc1cc(Cl)sc1Cl.
What is the InChIKey of 1-[(2,5-dichlorothiophen-3-yl)methyl]-3-methylurea?
The InChIKey is CAZUXRJJOCITRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8Cl2N2OS/c1-10-7(12)11-3-4-2-5(8)13-6(4)9/h2H,3H2,1H3,(H2,10,11,12).
What are the key properties of 1-[(2,5-dichlorothiophen-3-yl)methyl]-3-methylurea?
1-[(2,5-dichlorothiophen-3-yl)methyl]-3-methylurea has a molecular weight of 239.13 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dichlorothiophen-3-yl)methyl]-3-methylurea is sourced from PubChem (CID 126991906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).