1-[(2S)-1-methylsulfanylbutan-2-yl]-3-(oxan-4-ylmethyl)urea

C12H24N2O2S — CID 124615314

IUPAC1-[(2S)-1-methylsulfanylbutan-2-yl]-3-(oxan-4-ylmethyl)urea
SMILESCC[C@@H](CSC)NC(=O)NCC1CCOCC1
InChIInChI=1S/C12H24N2O2S/c1-3-11(9-17-2)14-12(15)13-8-10-4-6-16-7-5-10/h10-11H,3-9H2,1-2H3,(H2,13,14,15)/t11-/m0/s1
InChIKeyGAASLQUZFDJGON-NSHDSACASA-N
MW260.40 g/mol
LogP1.85
Rot. Bonds6

About 1-[(2S)-1-methylsulfanylbutan-2-yl]-3-(oxan-4-ylmethyl)urea

1-[(2S)-1-methylsulfanylbutan-2-yl]-3-(oxan-4-ylmethyl)urea (PubChem CID 124615314) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 1-[(2S)-1-methylsulfanylbutan-2-yl]-3-(oxan-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[(2S)-1-methylsulfanylbutan-2-yl]-3-(oxan-4-ylmethyl)urea
PubChem CID124615314
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name1-[(2S)-1-methylsulfanylbutan-2-yl]-3-(oxan-4-ylmethyl)urea
SMILESCC[C@@H](CSC)NC(=O)NCC1CCOCC1
InChIInChI=1S/C12H24N2O2S/c1-3-11(9-17-2)14-12(15)13-8-10-4-6-16-7-5-10/h10-11H,3-9H2,1-2H3,(H2,13,14,15)/t11-/m0/s1
InChIKeyGAASLQUZFDJGON-NSHDSACASA-N
XLogP1.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2S)-1-methylsulfanylbutan-2-yl]-3-(oxan-4-ylmethyl)urea with MolForge

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Related Compounds

2-(oxan-4-ylmethylcarbamoylamino)butanoic acid
CID 63708074
(2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
CID 63705569
1-[(2R)-1-methylsulfanylbutan-2-yl]-3-[(1R)-1-[(3R)-oxolan-3-yl]ethyl]urea
CID 124856109
(2R)-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
CID 107567009
2-(oxolan-3-ylmethylcarbamoylamino)butanoic acid
CID 62823323
3-cyclopropyl-3-(oxan-4-ylmethylcarbamoylamino)propanoic acid
CID 82002423
N-(1-methylsulfanylbutan-2-yl)oxan-4-amine
CID 115901812
1-(2-hydroxyethyl)-3-(oxan-4-ylmethyl)urea
CID 117234625
2-(azetidin-3-yl)-N-(1-methylsulfanylbutan-2-yl)acetamide
CID 115977035
2-methyl-2-(oxan-4-ylmethylcarbamoylamino)propanoic acid
CID 62385844
ethyl 3-(oxan-4-ylmethylcarbamoylamino)propanoate
CID 108913003
1-tert-butyl-3-(1-methylsulfanylbutan-2-yl)urea
CID 115899161

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-methylsulfanylbutan-2-yl]-3-(oxan-4-ylmethyl)urea?
The IUPAC name of 1-[(2S)-1-methylsulfanylbutan-2-yl]-3-(oxan-4-ylmethyl)urea (CID 124615314) is 1-[(2S)-1-methylsulfanylbutan-2-yl]-3-(oxan-4-ylmethyl)urea.
What is the SMILES notation for 1-[(2S)-1-methylsulfanylbutan-2-yl]-3-(oxan-4-ylmethyl)urea?
The canonical SMILES for 1-[(2S)-1-methylsulfanylbutan-2-yl]-3-(oxan-4-ylmethyl)urea is CC[C@@H](CSC)NC(=O)NCC1CCOCC1.
What is the InChIKey of 1-[(2S)-1-methylsulfanylbutan-2-yl]-3-(oxan-4-ylmethyl)urea?
The InChIKey is GAASLQUZFDJGON-NSHDSACASA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-3-11(9-17-2)14-12(15)13-8-10-4-6-16-7-5-10/h10-11H,3-9H2,1-2H3,(H2,13,14,15)/t11-/m0/s1.
What are the key properties of 1-[(2S)-1-methylsulfanylbutan-2-yl]-3-(oxan-4-ylmethyl)urea?
1-[(2S)-1-methylsulfanylbutan-2-yl]-3-(oxan-4-ylmethyl)urea has a molecular weight of 260.40 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-methylsulfanylbutan-2-yl]-3-(oxan-4-ylmethyl)urea is sourced from PubChem (CID 124615314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).