S-methyl N-methyl-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamothioate

C11H22N2O2S — CID 174329322

IUPACS-methyl N-methyl-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamothioate
SMILESCSC(=O)N(C)C(C(=O)NC(C)C)C(C)C
InChIInChI=1S/C11H22N2O2S/c1-7(2)9(10(14)12-8(3)4)13(5)11(15)16-6/h7-9H,1-6H3,(H,12,14)
InChIKeyHFVUSHVJYXUDOW-UHFFFAOYSA-N
MW246.38 g/mol
LogP1.95
Rot. Bonds4

About S-methyl N-methyl-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamothioate

S-methyl N-methyl-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamothioate (PubChem CID 174329322) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is S-methyl N-methyl-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-methyl-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamothioate
PubChem CID174329322
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC NameS-methyl N-methyl-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamothioate
SMILESCSC(=O)N(C)C(C(=O)NC(C)C)C(C)C
InChIInChI=1S/C11H22N2O2S/c1-7(2)9(10(14)12-8(3)4)13(5)11(15)16-6/h7-9H,1-6H3,(H,12,14)
InChIKeyHFVUSHVJYXUDOW-UHFFFAOYSA-N
XLogP1.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-methyl N-methyl-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamothioate?
The IUPAC name of S-methyl N-methyl-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamothioate (CID 174329322) is S-methyl N-methyl-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamothioate.
What is the SMILES notation for S-methyl N-methyl-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamothioate?
The canonical SMILES for S-methyl N-methyl-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamothioate is CSC(=O)N(C)C(C(=O)NC(C)C)C(C)C.
What is the InChIKey of S-methyl N-methyl-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamothioate?
The InChIKey is HFVUSHVJYXUDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-7(2)9(10(14)12-8(3)4)13(5)11(15)16-6/h7-9H,1-6H3,(H,12,14).
What are the key properties of S-methyl N-methyl-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamothioate?
S-methyl N-methyl-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamothioate has a molecular weight of 246.38 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-methyl-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamothioate is sourced from PubChem (CID 174329322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).