5-[2-methoxyethyl(propan-2-yl)amino]-3H-1,3,4-thiadiazole-2-thione

C8H15N3OS2 — CID 82961324

IUPAC5-[2-methoxyethyl(propan-2-yl)amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCOCCN(c1n[nH]c(=S)s1)C(C)C
InChIInChI=1S/C8H15N3OS2/c1-6(2)11(4-5-12-3)7-9-10-8(13)14-7/h6H,4-5H2,1-3H3,(H,10,13)
InChIKeyVNGCPXIMDQSMRJ-UHFFFAOYSA-N
MW233.36 g/mol
LogP2.06
Rot. Bonds5

About 5-[2-methoxyethyl(propan-2-yl)amino]-3H-1,3,4-thiadiazole-2-thione

5-[2-methoxyethyl(propan-2-yl)amino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 82961324) has the molecular formula C8H15N3OS2 and a molecular weight of 233.36 g/mol. Its IUPAC name is 5-[2-methoxyethyl(propan-2-yl)amino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[2-methoxyethyl(propan-2-yl)amino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID82961324
Molecular FormulaC8H15N3OS2
Molecular Weight233.36 g/mol
Exact Mass233.07
IUPAC Name5-[2-methoxyethyl(propan-2-yl)amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCOCCN(c1n[nH]c(=S)s1)C(C)C
InChIInChI=1S/C8H15N3OS2/c1-6(2)11(4-5-12-3)7-9-10-8(13)14-7/h6H,4-5H2,1-3H3,(H,10,13)
InChIKeyVNGCPXIMDQSMRJ-UHFFFAOYSA-N
XLogP2.06
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxyethyl(propan-2-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[2-methoxyethyl(propan-2-yl)amino]-3H-1,3,4-thiadiazole-2-thione (CID 82961324) is 5-[2-methoxyethyl(propan-2-yl)amino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[2-methoxyethyl(propan-2-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[2-methoxyethyl(propan-2-yl)amino]-3H-1,3,4-thiadiazole-2-thione is COCCN(c1n[nH]c(=S)s1)C(C)C.
What is the InChIKey of 5-[2-methoxyethyl(propan-2-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is VNGCPXIMDQSMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS2/c1-6(2)11(4-5-12-3)7-9-10-8(13)14-7/h6H,4-5H2,1-3H3,(H,10,13).
What are the key properties of 5-[2-methoxyethyl(propan-2-yl)amino]-3H-1,3,4-thiadiazole-2-thione?
5-[2-methoxyethyl(propan-2-yl)amino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 233.36 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxyethyl(propan-2-yl)amino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 82961324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).