carbamodithioic acid;pyrrolidin-1-ylcarbamodithioic acid

C6H13N3S4 — CID 87109326

IUPACcarbamodithioic acid;pyrrolidin-1-ylcarbamodithioic acid
SMILESNC(=S)S.S=C(S)NN1CCCC1
InChIInChI=1S/C5H10N2S2.CH3NS2/c8-5(9)6-7-3-1-2-4-7;2-1(3)4/h1-4H2,(H2,6,8,9);(H3,2,3,4)
InChIKeyORXDRRQXNJWZQQ-UHFFFAOYSA-N
MW255.46 g/mol
LogP0.96
Rot. Bonds1

About carbamodithioic acid;pyrrolidin-1-ylcarbamodithioic acid

carbamodithioic acid;pyrrolidin-1-ylcarbamodithioic acid (PubChem CID 87109326) has the molecular formula C6H13N3S4 and a molecular weight of 255.46 g/mol. Its IUPAC name is carbamodithioic acid;pyrrolidin-1-ylcarbamodithioic acid.

Molecular Properties

Compound Namecarbamodithioic acid;pyrrolidin-1-ylcarbamodithioic acid
PubChem CID87109326
Molecular FormulaC6H13N3S4
Molecular Weight255.46 g/mol
Exact Mass255.00
IUPAC Namecarbamodithioic acid;pyrrolidin-1-ylcarbamodithioic acid
SMILESNC(=S)S.S=C(S)NN1CCCC1
InChIInChI=1S/C5H10N2S2.CH3NS2/c8-5(9)6-7-3-1-2-4-7;2-1(3)4/h1-4H2,(H2,6,8,9);(H3,2,3,4)
InChIKeyORXDRRQXNJWZQQ-UHFFFAOYSA-N
XLogP0.96
TPSA41.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.46
LogP ≤ 50.96
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of carbamodithioic acid;pyrrolidin-1-ylcarbamodithioic acid?
The IUPAC name of carbamodithioic acid;pyrrolidin-1-ylcarbamodithioic acid (CID 87109326) is carbamodithioic acid;pyrrolidin-1-ylcarbamodithioic acid.
What is the SMILES notation for carbamodithioic acid;pyrrolidin-1-ylcarbamodithioic acid?
The canonical SMILES for carbamodithioic acid;pyrrolidin-1-ylcarbamodithioic acid is NC(=S)S.S=C(S)NN1CCCC1.
What is the InChIKey of carbamodithioic acid;pyrrolidin-1-ylcarbamodithioic acid?
The InChIKey is ORXDRRQXNJWZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2S2.CH3NS2/c8-5(9)6-7-3-1-2-4-7;2-1(3)4/h1-4H2,(H2,6,8,9);(H3,2,3,4).
What are the key properties of carbamodithioic acid;pyrrolidin-1-ylcarbamodithioic acid?
carbamodithioic acid;pyrrolidin-1-ylcarbamodithioic acid has a molecular weight of 255.46 g/mol, XLogP of 0.96, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamodithioic acid;pyrrolidin-1-ylcarbamodithioic acid is sourced from PubChem (CID 87109326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).