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

C12H21N5S2 — CID 55242599

IUPAC4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C)(C#N)CCSc1nnc(N(C)C)s1
InChIInChI=1S/C12H21N5S2/c1-9(2)14-12(3,8-13)6-7-18-11-16-15-10(19-11)17(4)5/h9,14H,6-7H2,1-5H3
InChIKeyDMHJXJHNLRAWPX-UHFFFAOYSA-N
MW299.47 g/mol
LogP2.37
Rot. Bonds7

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

4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile (PubChem CID 55242599) has the molecular formula C12H21N5S2 and a molecular weight of 299.47 g/mol. Its IUPAC name is 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile
PubChem CID55242599
Molecular FormulaC12H21N5S2
Molecular Weight299.47 g/mol
Exact Mass299.12
IUPAC Name4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C)(C#N)CCSc1nnc(N(C)C)s1
InChIInChI=1S/C12H21N5S2/c1-9(2)14-12(3,8-13)6-7-18-11-16-15-10(19-11)17(4)5/h9,14H,6-7H2,1-5H3
InChIKeyDMHJXJHNLRAWPX-UHFFFAOYSA-N
XLogP2.37
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile (CID 55242599) is 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C)(C#N)CCSc1nnc(N(C)C)s1.
What is the InChIKey of 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile?
The InChIKey is DMHJXJHNLRAWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5S2/c1-9(2)14-12(3,8-13)6-7-18-11-16-15-10(19-11)17(4)5/h9,14H,6-7H2,1-5H3.
What are the key properties of 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile?
4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile has a molecular weight of 299.47 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 55242599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).