1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-propan-2-ylurea

C9H20N2O2S — CID 103686636

IUPAC1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-propan-2-ylurea
SMILESCSC(CO)C(C)NC(=O)NC(C)C
InChIInChI=1S/C9H20N2O2S/c1-6(2)10-9(13)11-7(3)8(5-12)14-4/h6-8,12H,5H2,1-4H3,(H2,10,11,13)
InChIKeySUDCVXLBNWIHBZ-UHFFFAOYSA-N
MW220.34 g/mol
LogP0.81
Rot. Bonds5

About 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-propan-2-ylurea

1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-propan-2-ylurea (PubChem CID 103686636) has the molecular formula C9H20N2O2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-propan-2-ylurea
PubChem CID103686636
Molecular FormulaC9H20N2O2S
Molecular Weight220.34 g/mol
Exact Mass220.12
IUPAC Name1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-propan-2-ylurea
SMILESCSC(CO)C(C)NC(=O)NC(C)C
InChIInChI=1S/C9H20N2O2S/c1-6(2)10-9(13)11-7(3)8(5-12)14-4/h6-8,12H,5H2,1-4H3,(H2,10,11,13)
InChIKeySUDCVXLBNWIHBZ-UHFFFAOYSA-N
XLogP0.81
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-propan-2-ylurea?
The IUPAC name of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-propan-2-ylurea (CID 103686636) is 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-propan-2-ylurea?
The canonical SMILES for 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-propan-2-ylurea is CSC(CO)C(C)NC(=O)NC(C)C.
What is the InChIKey of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-propan-2-ylurea?
The InChIKey is SUDCVXLBNWIHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S/c1-6(2)10-9(13)11-7(3)8(5-12)14-4/h6-8,12H,5H2,1-4H3,(H2,10,11,13).
What are the key properties of 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-propan-2-ylurea?
1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-propan-2-ylurea has a molecular weight of 220.34 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-propan-2-ylurea is sourced from PubChem (CID 103686636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).