5-(2-methylbutan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione

C7H13N3S2 — CID 29062923

IUPAC5-(2-methylbutan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione
SMILESCCC(C)(C)Nc1n[nH]c(=S)s1
InChIInChI=1S/C7H13N3S2/c1-4-7(2,3)8-5-9-10-6(11)12-5/h4H2,1-3H3,(H,8,9)(H,10,11)
InChIKeyVPHMULZILHOTGC-UHFFFAOYSA-N
MW203.34 g/mol
LogP2.80
Rot. Bonds3

About 5-(2-methylbutan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione

5-(2-methylbutan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 29062923) has the molecular formula C7H13N3S2 and a molecular weight of 203.34 g/mol. Its IUPAC name is 5-(2-methylbutan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(2-methylbutan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID29062923
Molecular FormulaC7H13N3S2
Molecular Weight203.34 g/mol
Exact Mass203.06
IUPAC Name5-(2-methylbutan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione
SMILESCCC(C)(C)Nc1n[nH]c(=S)s1
InChIInChI=1S/C7H13N3S2/c1-4-7(2,3)8-5-9-10-6(11)12-5/h4H2,1-3H3,(H,8,9)(H,10,11)
InChIKeyVPHMULZILHOTGC-UHFFFAOYSA-N
XLogP2.80
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylbutan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(2-methylbutan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione (CID 29062923) is 5-(2-methylbutan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(2-methylbutan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(2-methylbutan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione is CCC(C)(C)Nc1n[nH]c(=S)s1.
What is the InChIKey of 5-(2-methylbutan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is VPHMULZILHOTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S2/c1-4-7(2,3)8-5-9-10-6(11)12-5/h4H2,1-3H3,(H,8,9)(H,10,11).
What are the key properties of 5-(2-methylbutan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione?
5-(2-methylbutan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 203.34 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylbutan-2-ylamino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 29062923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).