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

C11H12N2OS2 — CID 823324

IUPAC5-[(4-ethoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCCOc1ccc(Cc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C11H12N2OS2/c1-2-14-9-5-3-8(4-6-9)7-10-12-13-11(15)16-10/h3-6H,2,7H2,1H3,(H,13,15)
InChIKeyPJUZJANIFFPCED-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.19
Rot. Bonds4

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

5-[(4-ethoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 823324) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(4-ethoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID823324
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name5-[(4-ethoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCCOc1ccc(Cc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C11H12N2OS2/c1-2-14-9-5-3-8(4-6-9)7-10-12-13-11(15)16-10/h3-6H,2,7H2,1H3,(H,13,15)
InChIKeyPJUZJANIFFPCED-UHFFFAOYSA-N
XLogP3.19
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.19
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

4-Ethoxybenzaldehyde thiosemicarbazone
CID 9562988
Sri-224
CID 9561005
5-(4-Ethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 873479
5-[4-(Prop-2-en-1-yloxy)phenyl]-1,3,4-oxadiazole-2-thiol
CID 3100742
5-(4-Methoxybenzyl)-1,3,4-thiadiazole-2-thiol
CID 684731
5-(4-Methoxybenzyl)-1,3,4-oxadiazole-2-thiol
CID 1133112
4'-Methoxyacetophenone, thiosemicarbazone
CID 5354108
1-(1-(4-Methoxyphenyl)propan-2-ylidene)thiosemicarbazide
CID 6393074
[(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-ethoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(4-ethoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione (CID 823324) is 5-[(4-ethoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(4-ethoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(4-ethoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione is CCOc1ccc(Cc2n[nH]c(=S)s2)cc1.
What is the InChIKey of 5-[(4-ethoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is PJUZJANIFFPCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2/c1-2-14-9-5-3-8(4-6-9)7-10-12-13-11(15)16-10/h3-6H,2,7H2,1H3,(H,13,15).
What are the key properties of 5-[(4-ethoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione?
5-[(4-ethoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 252.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenyl)methyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 823324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).