4-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile

C14H17N5S — CID 62981588

IUPAC4-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile
SMILESCCCNc1snnc1CN(C)c1ccc(C#N)cc1
InChIInChI=1S/C14H17N5S/c1-3-8-16-14-13(17-18-20-14)10-19(2)12-6-4-11(9-15)5-7-12/h4-7,16H,3,8,10H2,1-2H3
InChIKeyHKPMJXYCRWNHHX-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.87
Rot. Bonds6

About 4-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile

4-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile (PubChem CID 62981588) has the molecular formula C14H17N5S and a molecular weight of 287.39 g/mol. Its IUPAC name is 4-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile
PubChem CID62981588
Molecular FormulaC14H17N5S
Molecular Weight287.39 g/mol
Exact Mass287.12
IUPAC Name4-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile
SMILESCCCNc1snnc1CN(C)c1ccc(C#N)cc1
InChIInChI=1S/C14H17N5S/c1-3-8-16-14-13(17-18-20-14)10-19(2)12-6-4-11(9-15)5-7-12/h4-7,16H,3,8,10H2,1-2H3
InChIKeyHKPMJXYCRWNHHX-UHFFFAOYSA-N
XLogP2.87
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile?
The IUPAC name of 4-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile (CID 62981588) is 4-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile.
What is the SMILES notation for 4-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile?
The canonical SMILES for 4-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile is CCCNc1snnc1CN(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile?
The InChIKey is HKPMJXYCRWNHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S/c1-3-8-16-14-13(17-18-20-14)10-19(2)12-6-4-11(9-15)5-7-12/h4-7,16H,3,8,10H2,1-2H3.
What are the key properties of 4-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile?
4-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile has a molecular weight of 287.39 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile is sourced from PubChem (CID 62981588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).