3-oxopropyl carbamodithioate

C4H7NOS2 — CID 55290322

IUPAC3-oxopropyl carbamodithioate
SMILESNC(=S)SCCC=O
InChIInChI=1S/C4H7NOS2/c5-4(7)8-3-1-2-6/h2H,1,3H2,(H2,5,7)
InChIKeyAWKBMLMHPXRWRZ-UHFFFAOYSA-N
MW149.24 g/mol
LogP0.55
Rot. Bonds3

About 3-oxopropyl carbamodithioate

3-oxopropyl carbamodithioate (PubChem CID 55290322) has the molecular formula C4H7NOS2 and a molecular weight of 149.24 g/mol. Its IUPAC name is 3-oxopropyl carbamodithioate.

Molecular Properties

Compound Name3-oxopropyl carbamodithioate
PubChem CID55290322
Molecular FormulaC4H7NOS2
Molecular Weight149.24 g/mol
Exact Mass149.00
IUPAC Name3-oxopropyl carbamodithioate
SMILESNC(=S)SCCC=O
InChIInChI=1S/C4H7NOS2/c5-4(7)8-3-1-2-6/h2H,1,3H2,(H2,5,7)
InChIKeyAWKBMLMHPXRWRZ-UHFFFAOYSA-N
XLogP0.55
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-carbamothioylsulfanylethyl carbamodithioate;ethene
CID 157163681
4-carbamothioylsulfanylbutyl carbamodithioate;copper
CID 87342350
copper;2-hydroxyethyl carbamodithioate
CID 160591055
CID 158814138
CID 158814138
methanol;propyl carbamodithioate
CID 174248667
magnesium;hydride;propyl carbamodithioate
CID 174927157
CID 159121999
CID 159121999
aminothiourea;pentanedial
CID 174966309
heptyl carbamodithioate
CID 3738854
2-(2-oxoethylsulfanylcarbothioylsulfanyl)acetic acid
CID 170150780
(3-oxo-3-pyrrolidin-1-ylpropyl) carbamodithioate
CID 5138290
guanidine;pentanedial;thiourea;1,3,5-triazine-2,4,6-triamine
CID 162108301

Frequently Asked Questions

What is the IUPAC name of 3-oxopropyl carbamodithioate?
The IUPAC name of 3-oxopropyl carbamodithioate (CID 55290322) is 3-oxopropyl carbamodithioate.
What is the SMILES notation for 3-oxopropyl carbamodithioate?
The canonical SMILES for 3-oxopropyl carbamodithioate is NC(=S)SCCC=O.
What is the InChIKey of 3-oxopropyl carbamodithioate?
The InChIKey is AWKBMLMHPXRWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NOS2/c5-4(7)8-3-1-2-6/h2H,1,3H2,(H2,5,7).
What are the key properties of 3-oxopropyl carbamodithioate?
3-oxopropyl carbamodithioate has a molecular weight of 149.24 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxopropyl carbamodithioate is sourced from PubChem (CID 55290322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).