3-[propan-2-yl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]propanenitrile

C12H21N5S — CID 55046474

IUPAC3-[propan-2-yl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]propanenitrile
SMILESCCCNc1snnc1CN(CCC#N)C(C)C
InChIInChI=1S/C12H21N5S/c1-4-7-14-12-11(15-16-18-12)9-17(10(2)3)8-5-6-13/h10,14H,4-5,7-9H2,1-3H3
InChIKeyWSEHBRCNBVRZJR-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.48
Rot. Bonds8

About 3-[propan-2-yl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]propanenitrile

3-[propan-2-yl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]propanenitrile (PubChem CID 55046474) has the molecular formula C12H21N5S and a molecular weight of 267.40 g/mol. Its IUPAC name is 3-[propan-2-yl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[propan-2-yl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]propanenitrile
PubChem CID55046474
Molecular FormulaC12H21N5S
Molecular Weight267.40 g/mol
Exact Mass267.15
IUPAC Name3-[propan-2-yl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]propanenitrile
SMILESCCCNc1snnc1CN(CCC#N)C(C)C
InChIInChI=1S/C12H21N5S/c1-4-7-14-12-11(15-16-18-12)9-17(10(2)3)8-5-6-13/h10,14H,4-5,7-9H2,1-3H3
InChIKeyWSEHBRCNBVRZJR-UHFFFAOYSA-N
XLogP2.48
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]propanenitrile?
The IUPAC name of 3-[propan-2-yl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]propanenitrile (CID 55046474) is 3-[propan-2-yl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]propanenitrile.
What is the SMILES notation for 3-[propan-2-yl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]propanenitrile?
The canonical SMILES for 3-[propan-2-yl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]propanenitrile is CCCNc1snnc1CN(CCC#N)C(C)C.
What is the InChIKey of 3-[propan-2-yl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]propanenitrile?
The InChIKey is WSEHBRCNBVRZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5S/c1-4-7-14-12-11(15-16-18-12)9-17(10(2)3)8-5-6-13/h10,14H,4-5,7-9H2,1-3H3.
What are the key properties of 3-[propan-2-yl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]propanenitrile?
3-[propan-2-yl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]propanenitrile has a molecular weight of 267.40 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]propanenitrile is sourced from PubChem (CID 55046474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).