2-(tert-butylamino)-4-(thian-4-yl)butanenitrile

C13H24N2S — CID 20825367

IUPAC2-(tert-butylamino)-4-(thian-4-yl)butanenitrile
SMILESCC(C)(C)NC(C#N)CCC1CCSCC1
InChIInChI=1S/C13H24N2S/c1-13(2,3)15-12(10-14)5-4-11-6-8-16-9-7-11/h11-12,15H,4-9H2,1-3H3
InChIKeyMZRYVYFJAHDQAJ-UHFFFAOYSA-N
MW240.42 g/mol
LogP3.19
Rot. Bonds4

About 2-(tert-butylamino)-4-(thian-4-yl)butanenitrile

2-(tert-butylamino)-4-(thian-4-yl)butanenitrile (PubChem CID 20825367) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 2-(tert-butylamino)-4-(thian-4-yl)butanenitrile.

Molecular Properties

Compound Name2-(tert-butylamino)-4-(thian-4-yl)butanenitrile
PubChem CID20825367
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name2-(tert-butylamino)-4-(thian-4-yl)butanenitrile
SMILESCC(C)(C)NC(C#N)CCC1CCSCC1
InChIInChI=1S/C13H24N2S/c1-13(2,3)15-12(10-14)5-4-11-6-8-16-9-7-11/h11-12,15H,4-9H2,1-3H3
InChIKeyMZRYVYFJAHDQAJ-UHFFFAOYSA-N
XLogP3.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Tert-butylamino)-3-(thian-4-yl)propanenitrile
CID 20825363
2-(Tert-butylamino)-5-(thian-4-yl)pentanenitrile
CID 20825369
4-(Propan-2-ylamino)thiane-4-carbonitrile
CID 61320248
3-(Propan-2-ylamino)thiane-3-carbonitrile
CID 62872746
N-(3-methylhexan-3-yl)thian-4-amine
CID 139319987
N-(4-methylheptan-4-yl)thian-4-amine
CID 139320092
N-(2-methylheptan-2-yl)thian-3-amine
CID 139320107
N-tert-butyl-5-methyl-3-(methylsulfanylmethyl)heptan-2-amine
CID 139358043
2-Amino-3-(thian-4-yl)propanenitrile;ethane;molecular hydrogen
CID 142227679
2-Amino-5-(thian-4-yl)pentanenitrile;ethane;molecular hydrogen
CID 142227881
3,5,6-Trimethyl-4-methylsulfanyl-1-oxidopiperidin-1-ium-2-carbonitrile
CID 163790127
3-[(6-Methylthiepan-3-yl)amino]propanenitrile
CID 166773978

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-4-(thian-4-yl)butanenitrile?
The IUPAC name of 2-(tert-butylamino)-4-(thian-4-yl)butanenitrile (CID 20825367) is 2-(tert-butylamino)-4-(thian-4-yl)butanenitrile.
What is the SMILES notation for 2-(tert-butylamino)-4-(thian-4-yl)butanenitrile?
The canonical SMILES for 2-(tert-butylamino)-4-(thian-4-yl)butanenitrile is CC(C)(C)NC(C#N)CCC1CCSCC1.
What is the InChIKey of 2-(tert-butylamino)-4-(thian-4-yl)butanenitrile?
The InChIKey is MZRYVYFJAHDQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-13(2,3)15-12(10-14)5-4-11-6-8-16-9-7-11/h11-12,15H,4-9H2,1-3H3.
What are the key properties of 2-(tert-butylamino)-4-(thian-4-yl)butanenitrile?
2-(tert-butylamino)-4-(thian-4-yl)butanenitrile has a molecular weight of 240.42 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-4-(thian-4-yl)butanenitrile is sourced from PubChem (CID 20825367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).