5-[(4-methoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione

C10H10N2OS2 — CID 684731

IUPAC5-[(4-methoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C10H10N2OS2/c1-13-8-4-2-7(3-5-8)6-9-11-12-10(14)15-9/h2-5H,6H2,1H3,(H,12,14)
InChIKeyDWPUWGPGTLFHST-UHFFFAOYSA-N
MW238.34 g/mol
LogP2.80
Rot. Bonds3

About 5-[(4-methoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione

5-[(4-methoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 684731) has the molecular formula C10H10N2OS2 and a molecular weight of 238.34 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID684731
Molecular FormulaC10H10N2OS2
Molecular Weight238.34 g/mol
Exact Mass238.02
IUPAC Name5-[(4-methoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCOc1ccc(Cc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C10H10N2OS2/c1-13-8-4-2-7(3-5-8)6-9-11-12-10(14)15-9/h2-5H,6H2,1H3,(H,12,14)
InChIKeyDWPUWGPGTLFHST-UHFFFAOYSA-N
XLogP2.80
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sri-224
CID 9561005
Anisaldehyde, thiosemicarbazone
CID 6864775
5-(4-Methoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 683639
5-(4-Methoxybenzyl)-1,3,4-oxadiazole-2-thiol
CID 1133112
5-[(4-ethoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione
CID 823324
4'-Methoxyacetophenone, thiosemicarbazone
CID 5354108
1-(1-(4-Methoxyphenyl)propan-2-ylidene)thiosemicarbazide
CID 6393074
5-(3,5-Di-tert-butyl-4-methoxy-phenyl)-[1,3,4]thiadiazole-2-thiol
CID 10019929
[(E)-4-(4-methoxyphenyl)butan-2-ylideneamino]thiourea
CID 60639634
[(E)-4-(4-ethoxyphenyl)butan-2-ylideneamino]thiourea
CID 118728251
[(E)-4-(4-propoxyphenyl)butan-2-ylideneamino]thiourea
CID 118728252
[(E)-4-(4-butoxyphenyl)butan-2-ylideneamino]thiourea
CID 118728253

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione (CID 684731) is 5-[(4-methoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione is COc1ccc(Cc2n[nH]c(=S)s2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is DWPUWGPGTLFHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2OS2/c1-13-8-4-2-7(3-5-8)6-9-11-12-10(14)15-9/h2-5H,6H2,1H3,(H,12,14).
What are the key properties of 5-[(4-methoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione?
5-[(4-methoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 238.34 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 684731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).