3-methylsulfanylpropanethioamide

C4H9NS2 — CID 22932675

IUPAC3-methylsulfanylpropanethioamide
SMILESCSCCC(N)=S
InChIInChI=1S/C4H9NS2/c1-7-3-2-4(5)6/h2-3H2,1H3,(H2,5,6)
InChIKeySHPSVZKWCGPMQO-UHFFFAOYSA-N
MW135.26 g/mol
LogP1.03
Rot. Bonds3

About 3-methylsulfanylpropanethioamide

3-methylsulfanylpropanethioamide (PubChem CID 22932675) has the molecular formula C4H9NS2 and a molecular weight of 135.26 g/mol. Its IUPAC name is 3-methylsulfanylpropanethioamide.

Molecular Properties

Compound Name3-methylsulfanylpropanethioamide
PubChem CID22932675
Molecular FormulaC4H9NS2
Molecular Weight135.26 g/mol
Exact Mass135.02
IUPAC Name3-methylsulfanylpropanethioamide
SMILESCSCCC(N)=S
InChIInChI=1S/C4H9NS2/c1-7-3-2-4(5)6/h2-3H2,1H3,(H2,5,6)
InChIKeySHPSVZKWCGPMQO-UHFFFAOYSA-N
XLogP1.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.26
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-Dithiane-2-carbothioamide
CID 79960569
n-Butyl dithiocarbamate
CID 10992002
Propyl dithiocarbamate
CID 12829219
Isopropyldithiocarbamat
CID 22496638
s-Butyl dithiocarbamate
CID 88417574
Ethyl 3-amino-3-sulfanylidenepropanedithioate
CID 129936638
2-Methylsulfanylethanethioamide;hydrochloride
CID 19014064
Amyldithiocarbamat
CID 20025700
Butyl carbamodithioate;ZINC
CID 87559043
Pentan-3-yl carbamodithioate
CID 87590917
2-Methylsulfanylethanethioamide;hydrobromide
CID 87846618
Butan-2-yl carbamodithioate;copper
CID 88417573

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanylpropanethioamide?
The IUPAC name of 3-methylsulfanylpropanethioamide (CID 22932675) is 3-methylsulfanylpropanethioamide.
What is the SMILES notation for 3-methylsulfanylpropanethioamide?
The canonical SMILES for 3-methylsulfanylpropanethioamide is CSCCC(N)=S.
What is the InChIKey of 3-methylsulfanylpropanethioamide?
The InChIKey is SHPSVZKWCGPMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NS2/c1-7-3-2-4(5)6/h2-3H2,1H3,(H2,5,6).
What are the key properties of 3-methylsulfanylpropanethioamide?
3-methylsulfanylpropanethioamide has a molecular weight of 135.26 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanylpropanethioamide is sourced from PubChem (CID 22932675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).