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

C14H17N5S — CID 62982980

IUPAC3-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile
SMILESCCCNc1snnc1CN(C)c1cccc(C#N)c1
InChIInChI=1S/C14H17N5S/c1-3-7-16-14-13(17-18-20-14)10-19(2)12-6-4-5-11(8-12)9-15/h4-6,8,16H,3,7,10H2,1-2H3
InChIKeyRRUPVURYPOCOPU-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.87
Rot. Bonds6

About 3-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile

3-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile (PubChem CID 62982980) has the molecular formula C14H17N5S and a molecular weight of 287.39 g/mol. Its IUPAC name is 3-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile
PubChem CID62982980
Molecular FormulaC14H17N5S
Molecular Weight287.39 g/mol
Exact Mass287.12
IUPAC Name3-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile
SMILESCCCNc1snnc1CN(C)c1cccc(C#N)c1
InChIInChI=1S/C14H17N5S/c1-3-7-16-14-13(17-18-20-14)10-19(2)12-6-4-5-11(8-12)9-15/h4-6,8,16H,3,7,10H2,1-2H3
InChIKeyRRUPVURYPOCOPU-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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Related Compounds

4-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile
CID 62981588
4-[[5-(ethylamino)thiadiazol-4-yl]methyl-methylamino]benzonitrile
CID 62981587
3-[methyl-[[6-(propylamino)-3-pyridinyl]methyl]amino]benzonitrile
CID 62983329
4-[(N-ethyl-3-methylanilino)methyl]-N-propylthiadiazol-5-amine
CID 62182091
N-propyl-4-[(N,2,4-trimethylanilino)methyl]thiadiazol-5-amine
CID 62207883
2-[cyanomethyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]acetonitrile
CID 55046735
4-[[(3-chlorophenyl)methyl-methylamino]methyl]-N-propylthiadiazol-5-amine
CID 62183869
3-[[3-chloro-6-(methylamino)-2-pyridinyl]methyl-methylamino]benzonitrile
CID 62983506
3-[(3-chloro-6-hydrazinyl-2-pyridinyl)methyl-methylamino]benzonitrile
CID 62981591
3-[methyl-[3-(propylamino)propyl]amino]benzonitrile
CID 62982409
4-[[(2-fluorophenyl)methyl-methylamino]methyl]-N-propylthiadiazol-5-amine
CID 62208073
4-[[methyl(2-methylbutan-2-yl)amino]methyl]-N-propylthiadiazol-5-amine
CID 63966703

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile?
The IUPAC name of 3-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile (CID 62982980) is 3-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile.
What is the SMILES notation for 3-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile?
The canonical SMILES for 3-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile is CCCNc1snnc1CN(C)c1cccc(C#N)c1.
What is the InChIKey of 3-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile?
The InChIKey is RRUPVURYPOCOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S/c1-3-7-16-14-13(17-18-20-14)10-19(2)12-6-4-5-11(8-12)9-15/h4-6,8,16H,3,7,10H2,1-2H3.
What are the key properties of 3-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile?
3-[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 3-[methyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]benzonitrile is sourced from PubChem (CID 62982980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).