1-[(4-chlorothiophen-3-yl)methyl]-1-ethyl-3-methylurea

C9H13ClN2OS — CID 141010408

IUPAC1-[(4-chlorothiophen-3-yl)methyl]-1-ethyl-3-methylurea
SMILESCCN(Cc1cscc1Cl)C(=O)NC
InChIInChI=1S/C9H13ClN2OS/c1-3-12(9(13)11-2)4-7-5-14-6-8(7)10/h5-6H,3-4H2,1-2H3,(H,11,13)
InChIKeyYQDWWGASIBFJSO-UHFFFAOYSA-N
MW232.74 g/mol
LogP2.56
Rot. Bonds3

About 1-[(4-chlorothiophen-3-yl)methyl]-1-ethyl-3-methylurea

1-[(4-chlorothiophen-3-yl)methyl]-1-ethyl-3-methylurea (PubChem CID 141010408) has the molecular formula C9H13ClN2OS and a molecular weight of 232.74 g/mol. Its IUPAC name is 1-[(4-chlorothiophen-3-yl)methyl]-1-ethyl-3-methylurea.

Molecular Properties

Compound Name1-[(4-chlorothiophen-3-yl)methyl]-1-ethyl-3-methylurea
PubChem CID141010408
Molecular FormulaC9H13ClN2OS
Molecular Weight232.74 g/mol
Exact Mass232.04
IUPAC Name1-[(4-chlorothiophen-3-yl)methyl]-1-ethyl-3-methylurea
SMILESCCN(Cc1cscc1Cl)C(=O)NC
InChIInChI=1S/C9H13ClN2OS/c1-3-12(9(13)11-2)4-7-5-14-6-8(7)10/h5-6H,3-4H2,1-2H3,(H,11,13)
InChIKeyYQDWWGASIBFJSO-UHFFFAOYSA-N
XLogP2.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorothiophen-3-yl)methyl]-1-ethyl-3-methylurea?
The IUPAC name of 1-[(4-chlorothiophen-3-yl)methyl]-1-ethyl-3-methylurea (CID 141010408) is 1-[(4-chlorothiophen-3-yl)methyl]-1-ethyl-3-methylurea.
What is the SMILES notation for 1-[(4-chlorothiophen-3-yl)methyl]-1-ethyl-3-methylurea?
The canonical SMILES for 1-[(4-chlorothiophen-3-yl)methyl]-1-ethyl-3-methylurea is CCN(Cc1cscc1Cl)C(=O)NC.
What is the InChIKey of 1-[(4-chlorothiophen-3-yl)methyl]-1-ethyl-3-methylurea?
The InChIKey is YQDWWGASIBFJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2OS/c1-3-12(9(13)11-2)4-7-5-14-6-8(7)10/h5-6H,3-4H2,1-2H3,(H,11,13).
What are the key properties of 1-[(4-chlorothiophen-3-yl)methyl]-1-ethyl-3-methylurea?
1-[(4-chlorothiophen-3-yl)methyl]-1-ethyl-3-methylurea has a molecular weight of 232.74 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorothiophen-3-yl)methyl]-1-ethyl-3-methylurea is sourced from PubChem (CID 141010408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).