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

C9H13ClN2OS — CID 141010433

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

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

1-[(4-chlorothiophen-3-yl)methyl]-3-ethyl-1-methylurea (PubChem CID 141010433) has the molecular formula C9H13ClN2OS and a molecular weight of 232.74 g/mol. Its IUPAC name is 1-[(4-chlorothiophen-3-yl)methyl]-3-ethyl-1-methylurea.

Molecular Properties

Compound Name1-[(4-chlorothiophen-3-yl)methyl]-3-ethyl-1-methylurea
PubChem CID141010433
Molecular FormulaC9H13ClN2OS
Molecular Weight232.74 g/mol
Exact Mass232.04
IUPAC Name1-[(4-chlorothiophen-3-yl)methyl]-3-ethyl-1-methylurea
SMILESCCNC(=O)N(C)Cc1cscc1Cl
InChIInChI=1S/C9H13ClN2OS/c1-3-11-9(13)12(2)4-7-5-14-6-8(7)10/h5-6H,3-4H2,1-2H3,(H,11,13)
InChIKeyVVIICJDWGDQRCV-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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Related Compounds

1,3-Dimethyl-1-[(thiophen-3-YL)methyl]urea
CID 53016466
3-Ethyl-1-methyl-1-[(thiophen-3-YL)methyl]urea
CID 53016487
1-Ethyl-3-(thiophen-3-ylmethyl)urea
CID 45559767
1-[(4-Chlorothiophen-3-yl)methyl]-1-(2-hydroxyethyl)-3-methylurea
CID 141010373
1-[(4-Chlorothiophen-3-yl)methyl]-3-methylurea
CID 141010389
1-[(4-Chlorothiophen-3-yl)methyl]-3-(2-hydroxyethyl)urea
CID 141010392
1-[(4-Chlorothiophen-3-yl)methyl]-1-ethyl-3-methylurea
CID 141010408
1-(2-Chloroethyl)-1-[(4-chlorothiophen-3-yl)methyl]urea
CID 141054218
(4-Methylthiophen-3-yl)methylurea
CID 80249689
3-chloro-N-[(4-methylthiophen-3-yl)methylcarbamoyl]propanamide
CID 80251428
1-Propyl-3-(thiophen-3-ylmethyl)urea
CID 110874504
1-Methyl-3-propyl-1-(thiophen-3-ylmethyl)urea
CID 110874506

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorothiophen-3-yl)methyl]-3-ethyl-1-methylurea?
The IUPAC name of 1-[(4-chlorothiophen-3-yl)methyl]-3-ethyl-1-methylurea (CID 141010433) is 1-[(4-chlorothiophen-3-yl)methyl]-3-ethyl-1-methylurea.
What is the SMILES notation for 1-[(4-chlorothiophen-3-yl)methyl]-3-ethyl-1-methylurea?
The canonical SMILES for 1-[(4-chlorothiophen-3-yl)methyl]-3-ethyl-1-methylurea is CCNC(=O)N(C)Cc1cscc1Cl.
What is the InChIKey of 1-[(4-chlorothiophen-3-yl)methyl]-3-ethyl-1-methylurea?
The InChIKey is VVIICJDWGDQRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2OS/c1-3-11-9(13)12(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]-3-ethyl-1-methylurea?
1-[(4-chlorothiophen-3-yl)methyl]-3-ethyl-1-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]-3-ethyl-1-methylurea is sourced from PubChem (CID 141010433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).