5-[1-(4-methylphenoxy)ethyl]-3H-1,3,4-thiadiazole-2-thione

C11H12N2OS2 — CID 20652932

IUPAC5-[1-(4-methylphenoxy)ethyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCc1ccc(OC(C)c2n[nH]c(=S)s2)cc1
InChIInChI=1S/C11H12N2OS2/c1-7-3-5-9(6-4-7)14-8(2)10-12-13-11(15)16-10/h3-6,8H,1-2H3,(H,13,15)
InChIKeyDUYLDGWGUKKENE-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.65
Rot. Bonds3

About 5-[1-(4-methylphenoxy)ethyl]-3H-1,3,4-thiadiazole-2-thione

5-[1-(4-methylphenoxy)ethyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 20652932) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 5-[1-(4-methylphenoxy)ethyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[1-(4-methylphenoxy)ethyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID20652932
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name5-[1-(4-methylphenoxy)ethyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCc1ccc(OC(C)c2n[nH]c(=S)s2)cc1
InChIInChI=1S/C11H12N2OS2/c1-7-3-5-9(6-4-7)14-8(2)10-12-13-11(15)16-10/h3-6,8H,1-2H3,(H,13,15)
InChIKeyDUYLDGWGUKKENE-UHFFFAOYSA-N
XLogP3.65
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.65
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

5-(1-aminoethyl)-3H-1,3,4-thiadiazole-2-thione
CID 20524616
1-methoxy-4-methylbenzene;N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)acetamide
CID 23191708
5-[(1S)-1-(4-methoxyphenoxy)ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 925226
5-[1-(4-methylphenoxy)ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 17383688
5-methyl-3-(4-propan-2-yloxyphenyl)-1H-pyrazole
CID 116856590
5-methyl-3-[2-(4-methylphenoxy)propyl]-1H-1,2,4-triazole
CID 58806216
5-(2,4-dimethylphenyl)sulfanyl-3H-1,3,4-thiadiazole-2-thione
CID 165353209
1-(1-methoxypropan-2-yloxy)-4-methylbenzene
CID 64765827
iodo-tris(4-methylphenoxy)phosphanium
CID 139153583
4-methyl-3-[1-(4-propan-2-ylphenoxy)ethyl]-1H-1,2,4-triazole-5-thione
CID 3326048
1-(3,3-dimethylbutan-2-yloxy)-4-methylbenzene
CID 90324406
5-[1-(4-chlorophenoxy)ethyl]-1,3,4-thiadiazol-2-amine
CID 3155972

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methylphenoxy)ethyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[1-(4-methylphenoxy)ethyl]-3H-1,3,4-thiadiazole-2-thione (CID 20652932) is 5-[1-(4-methylphenoxy)ethyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[1-(4-methylphenoxy)ethyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[1-(4-methylphenoxy)ethyl]-3H-1,3,4-thiadiazole-2-thione is Cc1ccc(OC(C)c2n[nH]c(=S)s2)cc1.
What is the InChIKey of 5-[1-(4-methylphenoxy)ethyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is DUYLDGWGUKKENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2/c1-7-3-5-9(6-4-7)14-8(2)10-12-13-11(15)16-10/h3-6,8H,1-2H3,(H,13,15).
What are the key properties of 5-[1-(4-methylphenoxy)ethyl]-3H-1,3,4-thiadiazole-2-thione?
5-[1-(4-methylphenoxy)ethyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 252.36 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methylphenoxy)ethyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 20652932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).