N-prop-2-enylethanethioamide

C5H9NS — CID 15061830

IUPACN-prop-2-enylethanethioamide
SMILESC=CCNC(C)=S
InChIInChI=1S/C5H9NS/c1-3-4-6-5(2)7/h3H,1,4H2,2H3,(H,6,7)
InChIKeyYFMAKCFHZPNRMH-UHFFFAOYSA-N
MW115.20 g/mol
LogP1.11
Rot. Bonds2

About N-prop-2-enylethanethioamide

N-prop-2-enylethanethioamide (PubChem CID 15061830) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is N-prop-2-enylethanethioamide.

Molecular Properties

Compound NameN-prop-2-enylethanethioamide
PubChem CID15061830
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC NameN-prop-2-enylethanethioamide
SMILESC=CCNC(C)=S
InChIInChI=1S/C5H9NS/c1-3-4-6-5(2)7/h3H,1,4H2,2H3,(H,6,7)
InChIKeyYFMAKCFHZPNRMH-UHFFFAOYSA-N
XLogP1.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
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-prop-2-enylethanethioamide?
The IUPAC name of N-prop-2-enylethanethioamide (CID 15061830) is N-prop-2-enylethanethioamide.
What is the SMILES notation for N-prop-2-enylethanethioamide?
The canonical SMILES for N-prop-2-enylethanethioamide is C=CCNC(C)=S.
What is the InChIKey of N-prop-2-enylethanethioamide?
The InChIKey is YFMAKCFHZPNRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS/c1-3-4-6-5(2)7/h3H,1,4H2,2H3,(H,6,7).
What are the key properties of N-prop-2-enylethanethioamide?
N-prop-2-enylethanethioamide has a molecular weight of 115.20 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enylethanethioamide is sourced from PubChem (CID 15061830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).