[dithiocarboxy(pyrazolidin-1-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid

C9H13N5S4 — CID 87512124

IUPAC[dithiocarboxy(pyrazolidin-1-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid
SMILESS=C(S)N(c1ccc[nH]1)N(C(=S)S)N1CCCN1
InChIInChI=1S/C9H13N5S4/c15-8(16)13(7-3-1-4-10-7)14(9(17)18)12-6-2-5-11-12/h1,3-4,10-11H,2,5-6H2,(H,15,16)(H,17,18)
InChIKeyQLFAHZYHVMOMPL-UHFFFAOYSA-N
MW319.51 g/mol
LogP1.59
Rot. Bonds2

About [dithiocarboxy(pyrazolidin-1-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid

[dithiocarboxy(pyrazolidin-1-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid (PubChem CID 87512124) has the molecular formula C9H13N5S4 and a molecular weight of 319.51 g/mol. Its IUPAC name is [dithiocarboxy(pyrazolidin-1-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid.

Molecular Properties

Compound Name[dithiocarboxy(pyrazolidin-1-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid
PubChem CID87512124
Molecular FormulaC9H13N5S4
Molecular Weight319.51 g/mol
Exact Mass319.01
IUPAC Name[dithiocarboxy(pyrazolidin-1-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid
SMILESS=C(S)N(c1ccc[nH]1)N(C(=S)S)N1CCCN1
InChIInChI=1S/C9H13N5S4/c15-8(16)13(7-3-1-4-10-7)14(9(17)18)12-6-2-5-11-12/h1,3-4,10-11H,2,5-6H2,(H,15,16)(H,17,18)
InChIKeyQLFAHZYHVMOMPL-UHFFFAOYSA-N
XLogP1.59
TPSA37.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.51
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

Azolylhydrazine
CID 67965327
1H-pyrrol-2-ylcarbamodithioic acid
CID 87475922
Pyrrolyl pyrazoline
CID 154487442
3,4-bis(1H-pyrrol-2-yl)-2H-tetrazole
CID 123784786
Azolylthiosemicarbazide
CID 129698267
1-Azolylaminopyridine
CID 129787879
Pyrrolyl pyrazolyl pyrazoline
CID 132493945
N-(1H-pyrrol-2-yl)piperidin-1-amine
CID 53801660
N-(1H-pyrrol-2-yl)pyrazol-1-amine
CID 58321909
2-(1H-pyrrol-2-yl)-5,6-dihydro-1H-pyridazine
CID 67041109
1-(prop-2-enylamino)-1-(1H-pyrrol-2-yl)urea
CID 67938274
2-(1H-pyrrol-2-yl)-1H-pyridazine
CID 68572199

Frequently Asked Questions

What is the IUPAC name of [dithiocarboxy(pyrazolidin-1-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid?
The IUPAC name of [dithiocarboxy(pyrazolidin-1-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid (CID 87512124) is [dithiocarboxy(pyrazolidin-1-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid.
What is the SMILES notation for [dithiocarboxy(pyrazolidin-1-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid?
The canonical SMILES for [dithiocarboxy(pyrazolidin-1-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid is S=C(S)N(c1ccc[nH]1)N(C(=S)S)N1CCCN1.
What is the InChIKey of [dithiocarboxy(pyrazolidin-1-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid?
The InChIKey is QLFAHZYHVMOMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S4/c15-8(16)13(7-3-1-4-10-7)14(9(17)18)12-6-2-5-11-12/h1,3-4,10-11H,2,5-6H2,(H,15,16)(H,17,18).
What are the key properties of [dithiocarboxy(pyrazolidin-1-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid?
[dithiocarboxy(pyrazolidin-1-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid has a molecular weight of 319.51 g/mol, XLogP of 1.59, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dithiocarboxy(pyrazolidin-1-yl)amino]-(1H-pyrrol-2-yl)carbamodithioic acid is sourced from PubChem (CID 87512124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).