2-(ethylamino)-4-propan-2-ylsulfanylbutanenitrile

C9H18N2S — CID 63054784

IUPAC2-(ethylamino)-4-propan-2-ylsulfanylbutanenitrile
SMILESCCNC(C#N)CCSC(C)C
InChIInChI=1S/C9H18N2S/c1-4-11-9(7-10)5-6-12-8(2)3/h8-9,11H,4-6H2,1-3H3
InChIKeyCOBLNQJREYSHDV-UHFFFAOYSA-N
MW186.32 g/mol
LogP2.02
Rot. Bonds6

About 2-(ethylamino)-4-propan-2-ylsulfanylbutanenitrile

2-(ethylamino)-4-propan-2-ylsulfanylbutanenitrile (PubChem CID 63054784) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 2-(ethylamino)-4-propan-2-ylsulfanylbutanenitrile.

Molecular Properties

Compound Name2-(ethylamino)-4-propan-2-ylsulfanylbutanenitrile
PubChem CID63054784
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name2-(ethylamino)-4-propan-2-ylsulfanylbutanenitrile
SMILESCCNC(C#N)CCSC(C)C
InChIInChI=1S/C9H18N2S/c1-4-11-9(7-10)5-6-12-8(2)3/h8-9,11H,4-6H2,1-3H3
InChIKeyCOBLNQJREYSHDV-UHFFFAOYSA-N
XLogP2.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-4-propan-2-ylsulfanylbutanenitrile?
The IUPAC name of 2-(ethylamino)-4-propan-2-ylsulfanylbutanenitrile (CID 63054784) is 2-(ethylamino)-4-propan-2-ylsulfanylbutanenitrile.
What is the SMILES notation for 2-(ethylamino)-4-propan-2-ylsulfanylbutanenitrile?
The canonical SMILES for 2-(ethylamino)-4-propan-2-ylsulfanylbutanenitrile is CCNC(C#N)CCSC(C)C.
What is the InChIKey of 2-(ethylamino)-4-propan-2-ylsulfanylbutanenitrile?
The InChIKey is COBLNQJREYSHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-4-11-9(7-10)5-6-12-8(2)3/h8-9,11H,4-6H2,1-3H3.
What are the key properties of 2-(ethylamino)-4-propan-2-ylsulfanylbutanenitrile?
2-(ethylamino)-4-propan-2-ylsulfanylbutanenitrile has a molecular weight of 186.32 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4-propan-2-ylsulfanylbutanenitrile is sourced from PubChem (CID 63054784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).