6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanenitrile

C12H21N5S2 — CID 63736811

IUPAC6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanenitrile
SMILESCNC(C)(C#N)CCCCSc1nnc(N(C)C)s1
InChIInChI=1S/C12H21N5S2/c1-12(9-13,14-2)7-5-6-8-18-11-16-15-10(19-11)17(3)4/h14H,5-8H2,1-4H3
InChIKeyBAIMTNZQKZDGOP-UHFFFAOYSA-N
MW299.47 g/mol
LogP2.37
Rot. Bonds8

About 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanenitrile

6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanenitrile (PubChem CID 63736811) has the molecular formula C12H21N5S2 and a molecular weight of 299.47 g/mol. Its IUPAC name is 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanenitrile.

Molecular Properties

Compound Name6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanenitrile
PubChem CID63736811
Molecular FormulaC12H21N5S2
Molecular Weight299.47 g/mol
Exact Mass299.12
IUPAC Name6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanenitrile
SMILESCNC(C)(C#N)CCCCSc1nnc(N(C)C)s1
InChIInChI=1S/C12H21N5S2/c1-12(9-13,14-2)7-5-6-8-18-11-16-15-10(19-11)17(3)4/h14H,5-8H2,1-4H3
InChIKeyBAIMTNZQKZDGOP-UHFFFAOYSA-N
XLogP2.37
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.47
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanenitrile?
The IUPAC name of 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanenitrile (CID 63736811) is 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanenitrile.
What is the SMILES notation for 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanenitrile?
The canonical SMILES for 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanenitrile is CNC(C)(C#N)CCCCSc1nnc(N(C)C)s1.
What is the InChIKey of 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanenitrile?
The InChIKey is BAIMTNZQKZDGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5S2/c1-12(9-13,14-2)7-5-6-8-18-11-16-15-10(19-11)17(3)4/h14H,5-8H2,1-4H3.
What are the key properties of 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanenitrile?
6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanenitrile has a molecular weight of 299.47 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanenitrile is sourced from PubChem (CID 63736811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).