4-propan-2-ylsulfanyl-2-(propylamino)butanenitrile

C10H20N2S — CID 63054782

IUPAC4-propan-2-ylsulfanyl-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCSC(C)C
InChIInChI=1S/C10H20N2S/c1-4-6-12-10(8-11)5-7-13-9(2)3/h9-10,12H,4-7H2,1-3H3
InChIKeyGQCMSBBUJNDOFD-UHFFFAOYSA-N
MW200.35 g/mol
LogP2.41
Rot. Bonds7

About 4-propan-2-ylsulfanyl-2-(propylamino)butanenitrile

4-propan-2-ylsulfanyl-2-(propylamino)butanenitrile (PubChem CID 63054782) has the molecular formula C10H20N2S and a molecular weight of 200.35 g/mol. Its IUPAC name is 4-propan-2-ylsulfanyl-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-propan-2-ylsulfanyl-2-(propylamino)butanenitrile
PubChem CID63054782
Molecular FormulaC10H20N2S
Molecular Weight200.35 g/mol
Exact Mass200.13
IUPAC Name4-propan-2-ylsulfanyl-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCSC(C)C
InChIInChI=1S/C10H20N2S/c1-4-6-12-10(8-11)5-7-13-9(2)3/h9-10,12H,4-7H2,1-3H3
InChIKeyGQCMSBBUJNDOFD-UHFFFAOYSA-N
XLogP2.41
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylsulfanyl-2-(propylamino)butanenitrile?
The IUPAC name of 4-propan-2-ylsulfanyl-2-(propylamino)butanenitrile (CID 63054782) is 4-propan-2-ylsulfanyl-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-propan-2-ylsulfanyl-2-(propylamino)butanenitrile?
The canonical SMILES for 4-propan-2-ylsulfanyl-2-(propylamino)butanenitrile is CCCNC(C#N)CCSC(C)C.
What is the InChIKey of 4-propan-2-ylsulfanyl-2-(propylamino)butanenitrile?
The InChIKey is GQCMSBBUJNDOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2S/c1-4-6-12-10(8-11)5-7-13-9(2)3/h9-10,12H,4-7H2,1-3H3.
What are the key properties of 4-propan-2-ylsulfanyl-2-(propylamino)butanenitrile?
4-propan-2-ylsulfanyl-2-(propylamino)butanenitrile has a molecular weight of 200.35 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylsulfanyl-2-(propylamino)butanenitrile is sourced from PubChem (CID 63054782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).