(5-amino-1,3,4-thiadiazol-2-yl)-phenylmethanethione

C9H7N3S2 — CID 123481974

IUPAC(5-amino-1,3,4-thiadiazol-2-yl)-phenylmethanethione
SMILESNc1nnc(C(=S)c2ccccc2)s1
InChIInChI=1S/C9H7N3S2/c10-9-12-11-8(14-9)7(13)6-4-2-1-3-5-6/h1-5H,(H2,10,12)
InChIKeyQEPLKOYWKMNTNU-UHFFFAOYSA-N
MW221.31 g/mol
LogP1.89
Rot. Bonds2

About (5-amino-1,3,4-thiadiazol-2-yl)-phenylmethanethione

(5-amino-1,3,4-thiadiazol-2-yl)-phenylmethanethione (PubChem CID 123481974) has the molecular formula C9H7N3S2 and a molecular weight of 221.31 g/mol. Its IUPAC name is (5-amino-1,3,4-thiadiazol-2-yl)-phenylmethanethione.

Molecular Properties

Compound Name(5-amino-1,3,4-thiadiazol-2-yl)-phenylmethanethione
PubChem CID123481974
Molecular FormulaC9H7N3S2
Molecular Weight221.31 g/mol
Exact Mass221.01
IUPAC Name(5-amino-1,3,4-thiadiazol-2-yl)-phenylmethanethione
SMILESNc1nnc(C(=S)c2ccccc2)s1
InChIInChI=1S/C9H7N3S2/c10-9-12-11-8(14-9)7(13)6-4-2-1-3-5-6/h1-5H,(H2,10,12)
InChIKeyQEPLKOYWKMNTNU-UHFFFAOYSA-N
XLogP1.89
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-amino-1,3,4-thiadiazol-2-yl)-phenylmethanethione?
The IUPAC name of (5-amino-1,3,4-thiadiazol-2-yl)-phenylmethanethione (CID 123481974) is (5-amino-1,3,4-thiadiazol-2-yl)-phenylmethanethione.
What is the SMILES notation for (5-amino-1,3,4-thiadiazol-2-yl)-phenylmethanethione?
The canonical SMILES for (5-amino-1,3,4-thiadiazol-2-yl)-phenylmethanethione is Nc1nnc(C(=S)c2ccccc2)s1.
What is the InChIKey of (5-amino-1,3,4-thiadiazol-2-yl)-phenylmethanethione?
The InChIKey is QEPLKOYWKMNTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3S2/c10-9-12-11-8(14-9)7(13)6-4-2-1-3-5-6/h1-5H,(H2,10,12).
What are the key properties of (5-amino-1,3,4-thiadiazol-2-yl)-phenylmethanethione?
(5-amino-1,3,4-thiadiazol-2-yl)-phenylmethanethione has a molecular weight of 221.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1,3,4-thiadiazol-2-yl)-phenylmethanethione is sourced from PubChem (CID 123481974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).