1,1-diethyl-3-[(4-methylthiophen-3-yl)methyl]urea

C11H18N2OS — CID 116656804

IUPAC1,1-diethyl-3-[(4-methylthiophen-3-yl)methyl]urea
SMILESCCN(CC)C(=O)NCc1cscc1C
InChIInChI=1S/C11H18N2OS/c1-4-13(5-2)11(14)12-6-10-8-15-7-9(10)3/h7-8H,4-6H2,1-3H3,(H,12,14)
InChIKeyJFTKDPRLANWPNO-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.61
Rot. Bonds4

About 1,1-diethyl-3-[(4-methylthiophen-3-yl)methyl]urea

1,1-diethyl-3-[(4-methylthiophen-3-yl)methyl]urea (PubChem CID 116656804) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 1,1-diethyl-3-[(4-methylthiophen-3-yl)methyl]urea.

Molecular Properties

Compound Name1,1-diethyl-3-[(4-methylthiophen-3-yl)methyl]urea
PubChem CID116656804
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name1,1-diethyl-3-[(4-methylthiophen-3-yl)methyl]urea
SMILESCCN(CC)C(=O)NCc1cscc1C
InChIInChI=1S/C11H18N2OS/c1-4-13(5-2)11(14)12-6-10-8-15-7-9(10)3/h7-8H,4-6H2,1-3H3,(H,12,14)
InChIKeyJFTKDPRLANWPNO-UHFFFAOYSA-N
XLogP2.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-3-[(4-methylthiophen-3-yl)methyl]urea?
The IUPAC name of 1,1-diethyl-3-[(4-methylthiophen-3-yl)methyl]urea (CID 116656804) is 1,1-diethyl-3-[(4-methylthiophen-3-yl)methyl]urea.
What is the SMILES notation for 1,1-diethyl-3-[(4-methylthiophen-3-yl)methyl]urea?
The canonical SMILES for 1,1-diethyl-3-[(4-methylthiophen-3-yl)methyl]urea is CCN(CC)C(=O)NCc1cscc1C.
What is the InChIKey of 1,1-diethyl-3-[(4-methylthiophen-3-yl)methyl]urea?
The InChIKey is JFTKDPRLANWPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-4-13(5-2)11(14)12-6-10-8-15-7-9(10)3/h7-8H,4-6H2,1-3H3,(H,12,14).
What are the key properties of 1,1-diethyl-3-[(4-methylthiophen-3-yl)methyl]urea?
1,1-diethyl-3-[(4-methylthiophen-3-yl)methyl]urea has a molecular weight of 226.34 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-3-[(4-methylthiophen-3-yl)methyl]urea is sourced from PubChem (CID 116656804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).