1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea

C12H24N2OS2 — CID 97019706

IUPAC1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
SMILESCSCC[C@H](C)NC(=O)NC[C@]1(C)CCCS1
InChIInChI=1S/C12H24N2OS2/c1-10(5-8-16-3)14-11(15)13-9-12(2)6-4-7-17-12/h10H,4-9H2,1-3H3,(H2,13,14,15)/t10-,12-/m0/s1
InChIKeyLWUHYROOEWGSSR-JQWIXIFHSA-N
MW276.47 g/mol
LogP2.71
Rot. Bonds6

About 1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea

1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea (PubChem CID 97019706) has the molecular formula C12H24N2OS2 and a molecular weight of 276.47 g/mol. Its IUPAC name is 1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
PubChem CID97019706
Molecular FormulaC12H24N2OS2
Molecular Weight276.47 g/mol
Exact Mass276.13
IUPAC Name1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
SMILESCSCC[C@H](C)NC(=O)NC[C@]1(C)CCCS1
InChIInChI=1S/C12H24N2OS2/c1-10(5-8-16-3)14-11(15)13-9-12(2)6-4-7-17-12/h10H,4-9H2,1-3H3,(H2,13,14,15)/t10-,12-/m0/s1
InChIKeyLWUHYROOEWGSSR-JQWIXIFHSA-N
XLogP2.71
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea?
The IUPAC name of 1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea (CID 97019706) is 1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea?
The canonical SMILES for 1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea is CSCC[C@H](C)NC(=O)NC[C@]1(C)CCCS1.
What is the InChIKey of 1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea?
The InChIKey is LWUHYROOEWGSSR-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H24N2OS2/c1-10(5-8-16-3)14-11(15)13-9-12(2)6-4-7-17-12/h10H,4-9H2,1-3H3,(H2,13,14,15)/t10-,12-/m0/s1.
What are the key properties of 1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea?
1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea has a molecular weight of 276.47 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-methylsulfanylbutan-2-yl]-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea is sourced from PubChem (CID 97019706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).