2-(cyclopropylamino)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylbutanenitrile

C12H19N5S2 — CID 55242791

IUPAC2-(cyclopropylamino)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylbutanenitrile
SMILESCN(C)c1nnc(SCCC(C)(C#N)NC2CC2)s1
InChIInChI=1S/C12H19N5S2/c1-12(8-13,14-9-4-5-9)6-7-18-11-16-15-10(19-11)17(2)3/h9,14H,4-7H2,1-3H3
InChIKeyGDBUCYJPTVJDHD-UHFFFAOYSA-N
MW297.45 g/mol
LogP2.12
Rot. Bonds7

About 2-(cyclopropylamino)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylbutanenitrile

2-(cyclopropylamino)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylbutanenitrile (PubChem CID 55242791) has the molecular formula C12H19N5S2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylbutanenitrile
PubChem CID55242791
Molecular FormulaC12H19N5S2
Molecular Weight297.45 g/mol
Exact Mass297.11
IUPAC Name2-(cyclopropylamino)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylbutanenitrile
SMILESCN(C)c1nnc(SCCC(C)(C#N)NC2CC2)s1
InChIInChI=1S/C12H19N5S2/c1-12(8-13,14-9-4-5-9)6-7-18-11-16-15-10(19-11)17(2)3/h9,14H,4-7H2,1-3H3
InChIKeyGDBUCYJPTVJDHD-UHFFFAOYSA-N
XLogP2.12
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylbutanenitrile?
The IUPAC name of 2-(cyclopropylamino)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylbutanenitrile (CID 55242791) is 2-(cyclopropylamino)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylbutanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylbutanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylbutanenitrile is CN(C)c1nnc(SCCC(C)(C#N)NC2CC2)s1.
What is the InChIKey of 2-(cyclopropylamino)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylbutanenitrile?
The InChIKey is GDBUCYJPTVJDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5S2/c1-12(8-13,14-9-4-5-9)6-7-18-11-16-15-10(19-11)17(2)3/h9,14H,4-7H2,1-3H3.
What are the key properties of 2-(cyclopropylamino)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylbutanenitrile?
2-(cyclopropylamino)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylbutanenitrile has a molecular weight of 297.45 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methylbutanenitrile is sourced from PubChem (CID 55242791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).