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

C15H24N2O2S2 — CID 71867856

IUPAC1-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(5-methylthiophen-2-yl)methyl]urea
SMILESCSC1(CNC(=O)N(C)Cc2ccc(C)s2)CCOCC1
InChIInChI=1S/C15H24N2O2S2/c1-12-4-5-13(21-12)10-17(2)14(18)16-11-15(20-3)6-8-19-9-7-15/h4-5H,6-11H2,1-3H3,(H,16,18)
InChIKeyPGQVNUJHFPVLEF-UHFFFAOYSA-N
MW328.50 g/mol
LogP3.11
Rot. Bonds5

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

1-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(5-methylthiophen-2-yl)methyl]urea (PubChem CID 71867856) has the molecular formula C15H24N2O2S2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 1-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(5-methylthiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(5-methylthiophen-2-yl)methyl]urea
PubChem CID71867856
Molecular FormulaC15H24N2O2S2
Molecular Weight328.50 g/mol
Exact Mass328.13
IUPAC Name1-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(5-methylthiophen-2-yl)methyl]urea
SMILESCSC1(CNC(=O)N(C)Cc2ccc(C)s2)CCOCC1
InChIInChI=1S/C15H24N2O2S2/c1-12-4-5-13(21-12)10-17(2)14(18)16-11-15(20-3)6-8-19-9-7-15/h4-5H,6-11H2,1-3H3,(H,16,18)
InChIKeyPGQVNUJHFPVLEF-UHFFFAOYSA-N
XLogP3.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(5-methylthiophen-2-yl)methyl]urea?
The IUPAC name of 1-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(5-methylthiophen-2-yl)methyl]urea (CID 71867856) is 1-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(5-methylthiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(5-methylthiophen-2-yl)methyl]urea?
The canonical SMILES for 1-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(5-methylthiophen-2-yl)methyl]urea is CSC1(CNC(=O)N(C)Cc2ccc(C)s2)CCOCC1.
What is the InChIKey of 1-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(5-methylthiophen-2-yl)methyl]urea?
The InChIKey is PGQVNUJHFPVLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S2/c1-12-4-5-13(21-12)10-17(2)14(18)16-11-15(20-3)6-8-19-9-7-15/h4-5H,6-11H2,1-3H3,(H,16,18).
What are the key properties of 1-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(5-methylthiophen-2-yl)methyl]urea?
1-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(5-methylthiophen-2-yl)methyl]urea has a molecular weight of 328.50 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(5-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 71867856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).