1,3-dimethyl-1-[(5-methylthiophen-2-yl)methyl]urea

C9H14N2OS — CID 53016463

IUPAC1,3-dimethyl-1-[(5-methylthiophen-2-yl)methyl]urea
SMILESCNC(=O)N(C)Cc1ccc(C)s1
InChIInChI=1S/C9H14N2OS/c1-7-4-5-8(13-7)6-11(3)9(12)10-2/h4-5H,6H2,1-3H3,(H,10,12)
InChIKeyLBCSQEBYJIMVDV-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.83
Rot. Bonds2

About 1,3-dimethyl-1-[(5-methylthiophen-2-yl)methyl]urea

1,3-dimethyl-1-[(5-methylthiophen-2-yl)methyl]urea (PubChem CID 53016463) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 1,3-dimethyl-1-[(5-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1,3-dimethyl-1-[(5-methylthiophen-2-yl)methyl]urea
PubChem CID53016463
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name1,3-dimethyl-1-[(5-methylthiophen-2-yl)methyl]urea
SMILESCNC(=O)N(C)Cc1ccc(C)s1
InChIInChI=1S/C9H14N2OS/c1-7-4-5-8(13-7)6-11(3)9(12)10-2/h4-5H,6H2,1-3H3,(H,10,12)
InChIKeyLBCSQEBYJIMVDV-UHFFFAOYSA-N
XLogP1.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-[(5-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1,3-dimethyl-1-[(5-methylthiophen-2-yl)methyl]urea (CID 53016463) is 1,3-dimethyl-1-[(5-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1,3-dimethyl-1-[(5-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1,3-dimethyl-1-[(5-methylthiophen-2-yl)methyl]urea is CNC(=O)N(C)Cc1ccc(C)s1.
What is the InChIKey of 1,3-dimethyl-1-[(5-methylthiophen-2-yl)methyl]urea?
The InChIKey is LBCSQEBYJIMVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-7-4-5-8(13-7)6-11(3)9(12)10-2/h4-5H,6H2,1-3H3,(H,10,12).
What are the key properties of 1,3-dimethyl-1-[(5-methylthiophen-2-yl)methyl]urea?
1,3-dimethyl-1-[(5-methylthiophen-2-yl)methyl]urea has a molecular weight of 198.29 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-[(5-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 53016463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).