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

C13H21N5S2 — CID 63907276

IUPAC2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C#N)(CSc1nnc(N(C)C)s1)C1CC1
InChIInChI=1S/C13H21N5S2/c1-9(2)15-13(7-14,10-5-6-10)8-19-12-17-16-11(20-12)18(3)4/h9-10,15H,5-6,8H2,1-4H3
InChIKeyZXLHSUMSRUPKCG-UHFFFAOYSA-N
MW311.48 g/mol
LogP2.37
Rot. Bonds7

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

2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(propan-2-ylamino)propanenitrile (PubChem CID 63907276) has the molecular formula C13H21N5S2 and a molecular weight of 311.48 g/mol. Its IUPAC name is 2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(propan-2-ylamino)propanenitrile
PubChem CID63907276
Molecular FormulaC13H21N5S2
Molecular Weight311.48 g/mol
Exact Mass311.12
IUPAC Name2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C#N)(CSc1nnc(N(C)C)s1)C1CC1
InChIInChI=1S/C13H21N5S2/c1-9(2)15-13(7-14,10-5-6-10)8-19-12-17-16-11(20-12)18(3)4/h9-10,15H,5-6,8H2,1-4H3
InChIKeyZXLHSUMSRUPKCG-UHFFFAOYSA-N
XLogP2.37
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(propan-2-ylamino)propanenitrile (CID 63907276) is 2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(propan-2-ylamino)propanenitrile is CC(C)NC(C#N)(CSc1nnc(N(C)C)s1)C1CC1.
What is the InChIKey of 2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(propan-2-ylamino)propanenitrile?
The InChIKey is ZXLHSUMSRUPKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5S2/c1-9(2)15-13(7-14,10-5-6-10)8-19-12-17-16-11(20-12)18(3)4/h9-10,15H,5-6,8H2,1-4H3.
What are the key properties of 2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(propan-2-ylamino)propanenitrile?
2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(propan-2-ylamino)propanenitrile has a molecular weight of 311.48 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 2-cyclopropyl-3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 63907276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).