2-[cyanomethyl-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]amino]acetonitrile

C11H15N5S — CID 79772011

IUPAC2-[cyanomethyl-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]amino]acetonitrile
SMILESCCCNc1ncc(CN(CC#N)CC#N)s1
InChIInChI=1S/C11H15N5S/c1-2-5-14-11-15-8-10(17-11)9-16(6-3-12)7-4-13/h8H,2,5-7,9H2,1H3,(H,14,15)
InChIKeyOQRZMWUHZQDTSK-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.81
Rot. Bonds7

About 2-[cyanomethyl-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]amino]acetonitrile

2-[cyanomethyl-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]amino]acetonitrile (PubChem CID 79772011) has the molecular formula C11H15N5S and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-[cyanomethyl-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]amino]acetonitrile
PubChem CID79772011
Molecular FormulaC11H15N5S
Molecular Weight249.34 g/mol
Exact Mass249.10
IUPAC Name2-[cyanomethyl-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]amino]acetonitrile
SMILESCCCNc1ncc(CN(CC#N)CC#N)s1
InChIInChI=1S/C11H15N5S/c1-2-5-14-11-15-8-10(17-11)9-16(6-3-12)7-4-13/h8H,2,5-7,9H2,1H3,(H,14,15)
InChIKeyOQRZMWUHZQDTSK-UHFFFAOYSA-N
XLogP1.81
TPSA75.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[propan-2-yl-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]amino]propanenitrile
CID 79772140
5-ethyl-N-propyl-1,3-thiazol-2-amine
CID 62943674
3-[ethyl-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]amino]propanenitrile
CID 79771664
5-[[cyclobutylmethyl(ethyl)amino]methyl]-N-propyl-1,3-thiazol-2-amine
CID 107401418
5-[[methyl(3-methylbutan-2-yl)amino]methyl]-N-propyl-1,3-thiazol-2-amine
CID 79771449
5-[[methyl(2-methylpropyl)amino]methyl]-N-propyl-1,3-thiazol-2-amine
CID 79771643
2-[[2-(propylamino)-1,3-thiazol-5-yl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107486285
5-[[ethyl(furan-2-ylmethyl)amino]methyl]-N-propyl-1,3-thiazol-2-amine
CID 79771182
N,N,N'-trimethyl-N'-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]propane-1,3-diamine
CID 79772531
2-methyl-2-[methyl-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]amino]propan-1-ol
CID 113476329
5-[[2-methylpropyl(pentan-3-yl)amino]methyl]-N-propyl-1,3-thiazol-2-amine
CID 79774640
1-[[methyl-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]amino]methyl]cyclopentan-1-ol
CID 114953196

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]amino]acetonitrile (CID 79772011) is 2-[cyanomethyl-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]amino]acetonitrile is CCCNc1ncc(CN(CC#N)CC#N)s1.
What is the InChIKey of 2-[cyanomethyl-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]amino]acetonitrile?
The InChIKey is OQRZMWUHZQDTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5S/c1-2-5-14-11-15-8-10(17-11)9-16(6-3-12)7-4-13/h8H,2,5-7,9H2,1H3,(H,14,15).
What are the key properties of 2-[cyanomethyl-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]amino]acetonitrile?
2-[cyanomethyl-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]amino]acetonitrile has a molecular weight of 249.34 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]amino]acetonitrile is sourced from PubChem (CID 79772011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).