2-[cyanomethyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]acetonitrile

C10H14N6S — CID 55046735

IUPAC2-[cyanomethyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]acetonitrile
SMILESCCCNc1snnc1CN(CC#N)CC#N
InChIInChI=1S/C10H14N6S/c1-2-5-13-10-9(14-15-17-10)8-16(6-3-11)7-4-12/h13H,2,5-8H2,1H3
InChIKeyAXSQXMCPUQXGQH-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.21
Rot. Bonds7

About 2-[cyanomethyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]acetonitrile

2-[cyanomethyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]acetonitrile (PubChem CID 55046735) has the molecular formula C10H14N6S and a molecular weight of 250.33 g/mol. Its IUPAC name is 2-[cyanomethyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]acetonitrile
PubChem CID55046735
Molecular FormulaC10H14N6S
Molecular Weight250.33 g/mol
Exact Mass250.10
IUPAC Name2-[cyanomethyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]acetonitrile
SMILESCCCNc1snnc1CN(CC#N)CC#N
InChIInChI=1S/C10H14N6S/c1-2-5-13-10-9(14-15-17-10)8-16(6-3-11)7-4-12/h13H,2,5-8H2,1H3
InChIKeyAXSQXMCPUQXGQH-UHFFFAOYSA-N
XLogP1.21
TPSA88.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]acetonitrile (CID 55046735) is 2-[cyanomethyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]acetonitrile is CCCNc1snnc1CN(CC#N)CC#N.
What is the InChIKey of 2-[cyanomethyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]acetonitrile?
The InChIKey is AXSQXMCPUQXGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6S/c1-2-5-13-10-9(14-15-17-10)8-16(6-3-11)7-4-12/h13H,2,5-8H2,1H3.
What are the key properties of 2-[cyanomethyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]acetonitrile?
2-[cyanomethyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]acetonitrile has a molecular weight of 250.33 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[[5-(propylamino)thiadiazol-4-yl]methyl]amino]acetonitrile is sourced from PubChem (CID 55046735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).