3-aminopropanoylcarbamodithioic acid

C4H8N2OS2 — CID 71366938

IUPAC3-aminopropanoylcarbamodithioic acid
SMILESNCCC(=O)NC(=S)S
InChIInChI=1S/C4H8N2OS2/c5-2-1-3(7)6-4(8)9/h1-2,5H2,(H2,6,7,8,9)
InChIKeySKPATUITNDDERI-UHFFFAOYSA-N
MW164.25 g/mol
LogP-0.33
Rot. Bonds2

About 3-aminopropanoylcarbamodithioic acid

3-aminopropanoylcarbamodithioic acid (PubChem CID 71366938) has the molecular formula C4H8N2OS2 and a molecular weight of 164.25 g/mol. Its IUPAC name is 3-aminopropanoylcarbamodithioic acid.

Molecular Properties

Compound Name3-aminopropanoylcarbamodithioic acid
PubChem CID71366938
Molecular FormulaC4H8N2OS2
Molecular Weight164.25 g/mol
Exact Mass164.01
IUPAC Name3-aminopropanoylcarbamodithioic acid
SMILESNCCC(=O)NC(=S)S
InChIInChI=1S/C4H8N2OS2/c5-2-1-3(7)6-4(8)9/h1-2,5H2,(H2,6,7,8,9)
InChIKeySKPATUITNDDERI-UHFFFAOYSA-N
XLogP-0.33
TPSA55.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

iodo N-(3-aminopropanoyl)carbamate
CID 144841850
3-amino-N-butan-2-ylpropanamide
CID 16784988
3-amino-N-[(2R)-1-hydroxypropan-2-yl]propanamide
CID 93083457
3-amino-N-methylsulfonylpropanamide
CID 14028235
benzyl N-(3-aminopropanoyl)carbamate
CID 54479844
3-amino-N'-propan-2-ylpropanehydrazide
CID 143719553
2-(3-aminopropanoylamino)-N,N-dimethylpropanamide
CID 43579388
ethyl 2-(3-aminopropanoylamino)propanoate
CID 61499067
3-amino-N'-(2-methoxyacetyl)propanehydrazide
CID 91181082
5-(carbamothioylamino)-5-oxopentanoic acid
CID 87759083
2-(3-aminopropanoylamino)benzamide
CID 22692052
3-amino-N-[1-(ethylamino)propan-2-yl]propanamide
CID 88939970

Frequently Asked Questions

What is the IUPAC name of 3-aminopropanoylcarbamodithioic acid?
The IUPAC name of 3-aminopropanoylcarbamodithioic acid (CID 71366938) is 3-aminopropanoylcarbamodithioic acid.
What is the SMILES notation for 3-aminopropanoylcarbamodithioic acid?
The canonical SMILES for 3-aminopropanoylcarbamodithioic acid is NCCC(=O)NC(=S)S.
What is the InChIKey of 3-aminopropanoylcarbamodithioic acid?
The InChIKey is SKPATUITNDDERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2OS2/c5-2-1-3(7)6-4(8)9/h1-2,5H2,(H2,6,7,8,9).
What are the key properties of 3-aminopropanoylcarbamodithioic acid?
3-aminopropanoylcarbamodithioic acid has a molecular weight of 164.25 g/mol, XLogP of -0.33, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropanoylcarbamodithioic acid is sourced from PubChem (CID 71366938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).