5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propylamino)pentanenitrile

C13H23N5S2 — CID 63736810

IUPAC5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CCCSc1nnc(N(C)C)s1
InChIInChI=1S/C13H23N5S2/c1-5-8-15-13(2,10-14)7-6-9-19-12-17-16-11(20-12)18(3)4/h15H,5-9H2,1-4H3
InChIKeyBBSMFUCLBDWCEK-UHFFFAOYSA-N
MW313.50 g/mol
LogP2.76
Rot. Bonds9

About 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propylamino)pentanenitrile

5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propylamino)pentanenitrile (PubChem CID 63736810) has the molecular formula C13H23N5S2 and a molecular weight of 313.50 g/mol. Its IUPAC name is 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propylamino)pentanenitrile
PubChem CID63736810
Molecular FormulaC13H23N5S2
Molecular Weight313.50 g/mol
Exact Mass313.14
IUPAC Name5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CCCSc1nnc(N(C)C)s1
InChIInChI=1S/C13H23N5S2/c1-5-8-15-13(2,10-14)7-6-9-19-12-17-16-11(20-12)18(3)4/h15H,5-9H2,1-4H3
InChIKeyBBSMFUCLBDWCEK-UHFFFAOYSA-N
XLogP2.76
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.50
LogP ≤ 52.76
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 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propylamino)pentanenitrile?
The IUPAC name of 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propylamino)pentanenitrile (CID 63736810) is 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propylamino)pentanenitrile.
What is the SMILES notation for 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propylamino)pentanenitrile?
The canonical SMILES for 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propylamino)pentanenitrile is CCCNC(C)(C#N)CCCSc1nnc(N(C)C)s1.
What is the InChIKey of 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propylamino)pentanenitrile?
The InChIKey is BBSMFUCLBDWCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5S2/c1-5-8-15-13(2,10-14)7-6-9-19-12-17-16-11(20-12)18(3)4/h15H,5-9H2,1-4H3.
What are the key properties of 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propylamino)pentanenitrile?
5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propylamino)pentanenitrile has a molecular weight of 313.50 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propylamino)pentanenitrile is sourced from PubChem (CID 63736810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).