azane;1H-pyrrol-2-ylcarbamodithioic acid

C5H9N3S2 — CID 174105679

IUPACazane;1H-pyrrol-2-ylcarbamodithioic acid
SMILESN.S=C(S)Nc1ccc[nH]1
InChIInChI=1S/C5H6N2S2.H3N/c8-5(9)7-4-2-1-3-6-4;/h1-3,6H,(H2,7,8,9);1H3
InChIKeyPVTOFAYIZHDDDC-UHFFFAOYSA-N
MW175.28 g/mol
LogP1.80
Rot. Bonds1

About azane;1H-pyrrol-2-ylcarbamodithioic acid

azane;1H-pyrrol-2-ylcarbamodithioic acid (PubChem CID 174105679) has the molecular formula C5H9N3S2 and a molecular weight of 175.28 g/mol. Its IUPAC name is azane;1H-pyrrol-2-ylcarbamodithioic acid.

Molecular Properties

Compound Nameazane;1H-pyrrol-2-ylcarbamodithioic acid
PubChem CID174105679
Molecular FormulaC5H9N3S2
Molecular Weight175.28 g/mol
Exact Mass175.02
IUPAC Nameazane;1H-pyrrol-2-ylcarbamodithioic acid
SMILESN.S=C(S)Nc1ccc[nH]1
InChIInChI=1S/C5H6N2S2.H3N/c8-5(9)7-4-2-1-3-6-4;/h1-3,6H,(H2,7,8,9);1H3
InChIKeyPVTOFAYIZHDDDC-UHFFFAOYSA-N
XLogP1.80
TPSA62.82 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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 azane;1H-pyrrol-2-ylcarbamodithioic acid?
The IUPAC name of azane;1H-pyrrol-2-ylcarbamodithioic acid (CID 174105679) is azane;1H-pyrrol-2-ylcarbamodithioic acid.
What is the SMILES notation for azane;1H-pyrrol-2-ylcarbamodithioic acid?
The canonical SMILES for azane;1H-pyrrol-2-ylcarbamodithioic acid is N.S=C(S)Nc1ccc[nH]1.
What is the InChIKey of azane;1H-pyrrol-2-ylcarbamodithioic acid?
The InChIKey is PVTOFAYIZHDDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2S2.H3N/c8-5(9)7-4-2-1-3-6-4;/h1-3,6H,(H2,7,8,9);1H3.
What are the key properties of azane;1H-pyrrol-2-ylcarbamodithioic acid?
azane;1H-pyrrol-2-ylcarbamodithioic acid has a molecular weight of 175.28 g/mol, XLogP of 1.80, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1H-pyrrol-2-ylcarbamodithioic acid is sourced from PubChem (CID 174105679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).