aniline;1,3,4-thiadiazolidine-2,5-dithione

C8H9N3S3 — CID 67814179

IUPACaniline;1,3,4-thiadiazolidine-2,5-dithione
SMILESNc1ccccc1.S=c1[nH][nH]c(=S)s1
InChIInChI=1S/C6H7N.C2H2N2S3/c7-6-4-2-1-3-5-6;5-1-3-4-2(6)7-1/h1-5H,7H2;(H,3,5)(H,4,6)
InChIKeyXUHDPYLSXPSCNC-UHFFFAOYSA-N
MW243.38 g/mol
LogP3.13
Rot. Bonds

About aniline;1,3,4-thiadiazolidine-2,5-dithione

aniline;1,3,4-thiadiazolidine-2,5-dithione (PubChem CID 67814179) has the molecular formula C8H9N3S3 and a molecular weight of 243.38 g/mol. Its IUPAC name is aniline;1,3,4-thiadiazolidine-2,5-dithione.

Molecular Properties

Compound Nameaniline;1,3,4-thiadiazolidine-2,5-dithione
PubChem CID67814179
Molecular FormulaC8H9N3S3
Molecular Weight243.38 g/mol
Exact Mass243.00
IUPAC Nameaniline;1,3,4-thiadiazolidine-2,5-dithione
SMILESNc1ccccc1.S=c1[nH][nH]c(=S)s1
InChIInChI=1S/C6H7N.C2H2N2S3/c7-6-4-2-1-3-5-6;5-1-3-4-2(6)7-1/h1-5H,7H2;(H,3,5)(H,4,6)
InChIKeyXUHDPYLSXPSCNC-UHFFFAOYSA-N
XLogP3.13
TPSA57.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aniline;1,3,4-thiadiazolidine-2,5-dithione?
The IUPAC name of aniline;1,3,4-thiadiazolidine-2,5-dithione (CID 67814179) is aniline;1,3,4-thiadiazolidine-2,5-dithione.
What is the SMILES notation for aniline;1,3,4-thiadiazolidine-2,5-dithione?
The canonical SMILES for aniline;1,3,4-thiadiazolidine-2,5-dithione is Nc1ccccc1.S=c1[nH][nH]c(=S)s1.
What is the InChIKey of aniline;1,3,4-thiadiazolidine-2,5-dithione?
The InChIKey is XUHDPYLSXPSCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C2H2N2S3/c7-6-4-2-1-3-5-6;5-1-3-4-2(6)7-1/h1-5H,7H2;(H,3,5)(H,4,6).
What are the key properties of aniline;1,3,4-thiadiazolidine-2,5-dithione?
aniline;1,3,4-thiadiazolidine-2,5-dithione has a molecular weight of 243.38 g/mol, XLogP of 3.13, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;1,3,4-thiadiazolidine-2,5-dithione is sourced from PubChem (CID 67814179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).