1-methyl-1-[(4-methylsulfinylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]urea

C16H20N2O2S2 — CID 71977301

IUPAC1-methyl-1-[(4-methylsulfinylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]urea
SMILESCc1ccc(CNC(=O)N(C)Cc2ccc(S(C)=O)cc2)s1
InChIInChI=1S/C16H20N2O2S2/c1-12-4-7-14(21-12)10-17-16(19)18(2)11-13-5-8-15(9-6-13)22(3)20/h4-9H,10-11H2,1-3H3,(H,17,19)
InChIKeyGKLRNXZQIZYCRJ-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.14
Rot. Bonds5

About 1-methyl-1-[(4-methylsulfinylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]urea

1-methyl-1-[(4-methylsulfinylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]urea (PubChem CID 71977301) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-methyl-1-[(4-methylsulfinylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-1-[(4-methylsulfinylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]urea
PubChem CID71977301
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Name1-methyl-1-[(4-methylsulfinylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]urea
SMILESCc1ccc(CNC(=O)N(C)Cc2ccc(S(C)=O)cc2)s1
InChIInChI=1S/C16H20N2O2S2/c1-12-4-7-14(21-12)10-17-16(19)18(2)11-13-5-8-15(9-6-13)22(3)20/h4-9H,10-11H2,1-3H3,(H,17,19)
InChIKeyGKLRNXZQIZYCRJ-UHFFFAOYSA-N
XLogP3.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(4-methylsulfinylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-methyl-1-[(4-methylsulfinylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]urea (CID 71977301) is 1-methyl-1-[(4-methylsulfinylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-methyl-1-[(4-methylsulfinylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-methyl-1-[(4-methylsulfinylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]urea is Cc1ccc(CNC(=O)N(C)Cc2ccc(S(C)=O)cc2)s1.
What is the InChIKey of 1-methyl-1-[(4-methylsulfinylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]urea?
The InChIKey is GKLRNXZQIZYCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-12-4-7-14(21-12)10-17-16(19)18(2)11-13-5-8-15(9-6-13)22(3)20/h4-9H,10-11H2,1-3H3,(H,17,19).
What are the key properties of 1-methyl-1-[(4-methylsulfinylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]urea?
1-methyl-1-[(4-methylsulfinylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]urea has a molecular weight of 336.48 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(4-methylsulfinylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 71977301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).