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

C9H18N4S2 — CID 61479895

IUPAC5-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)C(CN(C)C)Nc1n[nH]c(=S)s1
InChIInChI=1S/C9H18N4S2/c1-6(2)7(5-13(3)4)10-8-11-12-9(14)15-8/h6-7H,5H2,1-4H3,(H,10,11)(H,12,14)
InChIKeyPWGGWCVVJFCQPO-UHFFFAOYSA-N
MW246.41 g/mol
LogP2.20
Rot. Bonds5

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

5-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 61479895) has the molecular formula C9H18N4S2 and a molecular weight of 246.41 g/mol. Its IUPAC name is 5-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID61479895
Molecular FormulaC9H18N4S2
Molecular Weight246.41 g/mol
Exact Mass246.10
IUPAC Name5-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)C(CN(C)C)Nc1n[nH]c(=S)s1
InChIInChI=1S/C9H18N4S2/c1-6(2)7(5-13(3)4)10-8-11-12-9(14)15-8/h6-7H,5H2,1-4H3,(H,10,11)(H,12,14)
InChIKeyPWGGWCVVJFCQPO-UHFFFAOYSA-N
XLogP2.20
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.41
LogP ≤ 52.20
H-Bond Donors ≤ 52
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-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3H-1,3,4-thiadiazole-2-thione (CID 61479895) is 5-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3H-1,3,4-thiadiazole-2-thione is CC(C)C(CN(C)C)Nc1n[nH]c(=S)s1.
What is the InChIKey of 5-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is PWGGWCVVJFCQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S2/c1-6(2)7(5-13(3)4)10-8-11-12-9(14)15-8/h6-7H,5H2,1-4H3,(H,10,11)(H,12,14).
What are the key properties of 5-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3H-1,3,4-thiadiazole-2-thione?
5-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 246.41 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 61479895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).