amino(pyrrolidin-1-yl)carbamodithioic acid

C5H11N3S2 — CID 87109553

IUPACamino(pyrrolidin-1-yl)carbamodithioic acid
SMILESNN(C(=S)S)N1CCCC1
InChIInChI=1S/C5H11N3S2/c6-8(5(9)10)7-3-1-2-4-7/h1-4,6H2,(H,9,10)
InChIKeyDZWRKXSBJHYZNC-UHFFFAOYSA-N
MW177.30 g/mol
LogP0.39
Rot. Bonds1

About amino(pyrrolidin-1-yl)carbamodithioic acid

amino(pyrrolidin-1-yl)carbamodithioic acid (PubChem CID 87109553) has the molecular formula C5H11N3S2 and a molecular weight of 177.30 g/mol. Its IUPAC name is amino(pyrrolidin-1-yl)carbamodithioic acid.

Molecular Properties

Compound Nameamino(pyrrolidin-1-yl)carbamodithioic acid
PubChem CID87109553
Molecular FormulaC5H11N3S2
Molecular Weight177.30 g/mol
Exact Mass177.04
IUPAC Nameamino(pyrrolidin-1-yl)carbamodithioic acid
SMILESNN(C(=S)S)N1CCCC1
InChIInChI=1S/C5H11N3S2/c6-8(5(9)10)7-3-1-2-4-7/h1-4,6H2,(H,9,10)
InChIKeyDZWRKXSBJHYZNC-UHFFFAOYSA-N
XLogP0.39
TPSA32.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.30
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino(pyrrolidin-1-yl)carbamodithioic acid?
The IUPAC name of amino(pyrrolidin-1-yl)carbamodithioic acid (CID 87109553) is amino(pyrrolidin-1-yl)carbamodithioic acid.
What is the SMILES notation for amino(pyrrolidin-1-yl)carbamodithioic acid?
The canonical SMILES for amino(pyrrolidin-1-yl)carbamodithioic acid is NN(C(=S)S)N1CCCC1.
What is the InChIKey of amino(pyrrolidin-1-yl)carbamodithioic acid?
The InChIKey is DZWRKXSBJHYZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3S2/c6-8(5(9)10)7-3-1-2-4-7/h1-4,6H2,(H,9,10).
What are the key properties of amino(pyrrolidin-1-yl)carbamodithioic acid?
amino(pyrrolidin-1-yl)carbamodithioic acid has a molecular weight of 177.30 g/mol, XLogP of 0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino(pyrrolidin-1-yl)carbamodithioic acid is sourced from PubChem (CID 87109553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).