3-[ethyl-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]amino]propanenitrile

C11H18N4S — CID 79771664

IUPAC3-[ethyl-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]amino]propanenitrile
SMILESCCNc1ncc(CN(CC)CCC#N)s1
InChIInChI=1S/C11H18N4S/c1-3-13-11-14-8-10(16-11)9-15(4-2)7-5-6-12/h8H,3-5,7,9H2,1-2H3,(H,13,14)
InChIKeyDOAUQRORSDMKPK-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.31
Rot. Bonds7

About 3-[ethyl-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]amino]propanenitrile

3-[ethyl-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]amino]propanenitrile (PubChem CID 79771664) has the molecular formula C11H18N4S and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-[ethyl-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[ethyl-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]amino]propanenitrile
PubChem CID79771664
Molecular FormulaC11H18N4S
Molecular Weight238.36 g/mol
Exact Mass238.13
IUPAC Name3-[ethyl-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]amino]propanenitrile
SMILESCCNc1ncc(CN(CC)CCC#N)s1
InChIInChI=1S/C11H18N4S/c1-3-13-11-14-8-10(16-11)9-15(4-2)7-5-6-12/h8H,3-5,7,9H2,1-2H3,(H,13,14)
InChIKeyDOAUQRORSDMKPK-UHFFFAOYSA-N
XLogP2.31
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]amino]propanenitrile?
The IUPAC name of 3-[ethyl-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]amino]propanenitrile (CID 79771664) is 3-[ethyl-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]amino]propanenitrile.
What is the SMILES notation for 3-[ethyl-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]amino]propanenitrile?
The canonical SMILES for 3-[ethyl-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]amino]propanenitrile is CCNc1ncc(CN(CC)CCC#N)s1.
What is the InChIKey of 3-[ethyl-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]amino]propanenitrile?
The InChIKey is DOAUQRORSDMKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S/c1-3-13-11-14-8-10(16-11)9-15(4-2)7-5-6-12/h8H,3-5,7,9H2,1-2H3,(H,13,14).
What are the key properties of 3-[ethyl-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]amino]propanenitrile?
3-[ethyl-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]amino]propanenitrile has a molecular weight of 238.36 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]amino]propanenitrile is sourced from PubChem (CID 79771664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).