N-(1-methoxypropan-2-yl)ethanethioamide

C6H13NOS — CID 89175126

IUPACN-(1-methoxypropan-2-yl)ethanethioamide
SMILESCOCC(C)NC(C)=S
InChIInChI=1S/C6H13NOS/c1-5(4-8-3)7-6(2)9/h5H,4H2,1-3H3,(H,7,9)
InChIKeyYVKDUXLOUALRPI-UHFFFAOYSA-N
MW147.24 g/mol
LogP0.96
Rot. Bonds3

About N-(1-methoxypropan-2-yl)ethanethioamide

N-(1-methoxypropan-2-yl)ethanethioamide (PubChem CID 89175126) has the molecular formula C6H13NOS and a molecular weight of 147.24 g/mol. Its IUPAC name is N-(1-methoxypropan-2-yl)ethanethioamide.

Molecular Properties

Compound NameN-(1-methoxypropan-2-yl)ethanethioamide
PubChem CID89175126
Molecular FormulaC6H13NOS
Molecular Weight147.24 g/mol
Exact Mass147.07
IUPAC NameN-(1-methoxypropan-2-yl)ethanethioamide
SMILESCOCC(C)NC(C)=S
InChIInChI=1S/C6H13NOS/c1-5(4-8-3)7-6(2)9/h5H,4H2,1-3H3,(H,7,9)
InChIKeyYVKDUXLOUALRPI-UHFFFAOYSA-N
XLogP0.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.24
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-methoxypropan-2-yl)ethanethioamide?
The IUPAC name of N-(1-methoxypropan-2-yl)ethanethioamide (CID 89175126) is N-(1-methoxypropan-2-yl)ethanethioamide.
What is the SMILES notation for N-(1-methoxypropan-2-yl)ethanethioamide?
The canonical SMILES for N-(1-methoxypropan-2-yl)ethanethioamide is COCC(C)NC(C)=S.
What is the InChIKey of N-(1-methoxypropan-2-yl)ethanethioamide?
The InChIKey is YVKDUXLOUALRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NOS/c1-5(4-8-3)7-6(2)9/h5H,4H2,1-3H3,(H,7,9).
What are the key properties of N-(1-methoxypropan-2-yl)ethanethioamide?
N-(1-methoxypropan-2-yl)ethanethioamide has a molecular weight of 147.24 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methoxypropan-2-yl)ethanethioamide is sourced from PubChem (CID 89175126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).