3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile

C11H19N5S2 — CID 55242601

IUPAC3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C)(C#N)CSc1nnc(N(C)C)s1
InChIInChI=1S/C11H19N5S2/c1-8(2)13-11(3,6-12)7-17-10-15-14-9(18-10)16(4)5/h8,13H,7H2,1-5H3
InChIKeyNEUDBVHFOIGJMV-UHFFFAOYSA-N
MW285.44 g/mol
LogP1.98
Rot. Bonds6

About 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile

3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile (PubChem CID 55242601) has the molecular formula C11H19N5S2 and a molecular weight of 285.44 g/mol. Its IUPAC name is 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile
PubChem CID55242601
Molecular FormulaC11H19N5S2
Molecular Weight285.44 g/mol
Exact Mass285.11
IUPAC Name3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C)(C#N)CSc1nnc(N(C)C)s1
InChIInChI=1S/C11H19N5S2/c1-8(2)13-11(3,6-12)7-17-10-15-14-9(18-10)16(4)5/h8,13H,7H2,1-5H3
InChIKeyNEUDBVHFOIGJMV-UHFFFAOYSA-N
XLogP1.98
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile (CID 55242601) is 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile is CC(C)NC(C)(C#N)CSc1nnc(N(C)C)s1.
What is the InChIKey of 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile?
The InChIKey is NEUDBVHFOIGJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5S2/c1-8(2)13-11(3,6-12)7-17-10-15-14-9(18-10)16(4)5/h8,13H,7H2,1-5H3.
What are the key properties of 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile?
3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile has a molecular weight of 285.44 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 55242601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).