N-(2-methylprop-2-enyl)methanethioamide

C5H9NS — CID 55287204

IUPACN-(2-methylprop-2-enyl)methanethioamide
SMILESC=C(C)CNC=S
InChIInChI=1S/C5H9NS/c1-5(2)3-6-4-7/h4H,1,3H2,2H3,(H,6,7)
InChIKeyLTRGEJFKBRCBNC-UHFFFAOYSA-N
MW115.20 g/mol
LogP1.11
Rot. Bonds3

About N-(2-methylprop-2-enyl)methanethioamide

N-(2-methylprop-2-enyl)methanethioamide (PubChem CID 55287204) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is N-(2-methylprop-2-enyl)methanethioamide.

Molecular Properties

Compound NameN-(2-methylprop-2-enyl)methanethioamide
PubChem CID55287204
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC NameN-(2-methylprop-2-enyl)methanethioamide
SMILESC=C(C)CNC=S
InChIInChI=1S/C5H9NS/c1-5(2)3-6-4-7/h4H,1,3H2,2H3,(H,6,7)
InChIKeyLTRGEJFKBRCBNC-UHFFFAOYSA-N
XLogP1.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylprop-2-enyl)methanethioamide?
The IUPAC name of N-(2-methylprop-2-enyl)methanethioamide (CID 55287204) is N-(2-methylprop-2-enyl)methanethioamide.
What is the SMILES notation for N-(2-methylprop-2-enyl)methanethioamide?
The canonical SMILES for N-(2-methylprop-2-enyl)methanethioamide is C=C(C)CNC=S.
What is the InChIKey of N-(2-methylprop-2-enyl)methanethioamide?
The InChIKey is LTRGEJFKBRCBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h4H,1,3H2,2H3,(H,6,7).
What are the key properties of N-(2-methylprop-2-enyl)methanethioamide?
N-(2-methylprop-2-enyl)methanethioamide has a molecular weight of 115.20 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylprop-2-enyl)methanethioamide is sourced from PubChem (CID 55287204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).