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

C11H13N3OS2 — CID 55017617

IUPAC5-[2-(3-methylphenoxy)ethylamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCc1cccc(OCCNc2n[nH]c(=S)s2)c1
InChIInChI=1S/C11H13N3OS2/c1-8-3-2-4-9(7-8)15-6-5-12-10-13-14-11(16)17-10/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,16)
InChIKeyUULNXVZIOXJFSZ-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.00
Rot. Bonds5

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

5-[2-(3-methylphenoxy)ethylamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 55017617) has the molecular formula C11H13N3OS2 and a molecular weight of 267.38 g/mol. Its IUPAC name is 5-[2-(3-methylphenoxy)ethylamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(3-methylphenoxy)ethylamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID55017617
Molecular FormulaC11H13N3OS2
Molecular Weight267.38 g/mol
Exact Mass267.05
IUPAC Name5-[2-(3-methylphenoxy)ethylamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCc1cccc(OCCNc2n[nH]c(=S)s2)c1
InChIInChI=1S/C11H13N3OS2/c1-8-3-2-4-9(7-8)15-6-5-12-10-13-14-11(16)17-10/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,16)
InChIKeyUULNXVZIOXJFSZ-UHFFFAOYSA-N
XLogP3.00
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-N-[2-(3-methylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine
CID 64914980
2-(3-methylphenoxy)-N-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)butanamide
CID 20778404
N-[2-(3-methylphenoxy)ethyl]aniline
CID 54796212
N-[2-(3-methylphenoxy)ethyl]pyridazin-3-amine
CID 62482638
3-[2-(3-methylphenoxy)ethylamino]pyrazine-2-carbothioamide
CID 62683112
2,6-dimethyl-N-[3-(3-methylphenoxy)propyl]aniline
CID 82096121
3-cyclopropyl-N-[2-(3-methylphenoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65276950
2-methyl-N-[2-(3-methylphenoxy)ethyl]aniline
CID 60679514
5-fluoro-N-[2-(3-methylphenoxy)ethyl]pyrimidin-2-amine
CID 113286019
2-N-methyl-6-N-[2-(3-methylphenoxy)ethyl]pyridine-2,6-diamine
CID 80815231
2,3-dimethyl-N-[2-(3-methylphenoxy)ethyl]aniline
CID 54797849
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methylphenoxy)ethylamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[2-(3-methylphenoxy)ethylamino]-3H-1,3,4-thiadiazole-2-thione (CID 55017617) is 5-[2-(3-methylphenoxy)ethylamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[2-(3-methylphenoxy)ethylamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[2-(3-methylphenoxy)ethylamino]-3H-1,3,4-thiadiazole-2-thione is Cc1cccc(OCCNc2n[nH]c(=S)s2)c1.
What is the InChIKey of 5-[2-(3-methylphenoxy)ethylamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is UULNXVZIOXJFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS2/c1-8-3-2-4-9(7-8)15-6-5-12-10-13-14-11(16)17-10/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,16).
What are the key properties of 5-[2-(3-methylphenoxy)ethylamino]-3H-1,3,4-thiadiazole-2-thione?
5-[2-(3-methylphenoxy)ethylamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 267.38 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methylphenoxy)ethylamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 55017617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).