2-methyl-3-(thian-4-ylamino)butanenitrile

C10H18N2S — CID 131110408

IUPAC2-methyl-3-(thian-4-ylamino)butanenitrile
SMILESCC(C#N)C(C)NC1CCSCC1
InChIInChI=1S/C10H18N2S/c1-8(7-11)9(2)12-10-3-5-13-6-4-10/h8-10,12H,3-6H2,1-2H3
InChIKeyISRQNPYVDUEHMF-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.02
Rot. Bonds3

About 2-methyl-3-(thian-4-ylamino)butanenitrile

2-methyl-3-(thian-4-ylamino)butanenitrile (PubChem CID 131110408) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 2-methyl-3-(thian-4-ylamino)butanenitrile.

Molecular Properties

Compound Name2-methyl-3-(thian-4-ylamino)butanenitrile
PubChem CID131110408
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name2-methyl-3-(thian-4-ylamino)butanenitrile
SMILESCC(C#N)C(C)NC1CCSCC1
InChIInChI=1S/C10H18N2S/c1-8(7-11)9(2)12-10-3-5-13-6-4-10/h8-10,12H,3-6H2,1-2H3
InChIKeyISRQNPYVDUEHMF-UHFFFAOYSA-N
XLogP2.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[(1-methylpiperidin-4-yl)amino]butanenitrile
CID 130709605
3-(1,4-dioxepan-6-ylamino)-2-methylbutanenitrile
CID 130619161
3-(6-bicyclo[3.1.0]hexanylamino)-2-methylbutanenitrile
CID 131106334
3-(thian-4-ylamino)pentanenitrile
CID 62646226
N-pent-4-yn-2-ylthian-4-amine
CID 115725201
N-pentan-2-ylthian-4-amine
CID 43394859
N-(4,4,4-trifluorobutan-2-yl)thian-4-amine
CID 103901644
N-(1-cyclopropyl-2-methoxyethyl)thian-4-amine
CID 115752868
N-butan-2-ylthiepan-4-amine
CID 164646547
N-(1-ethylsulfonylpropan-2-yl)thian-4-amine
CID 115626125
N-(5-methylheptan-3-yl)thian-4-amine
CID 115889280
N-[(1R)-1-(4-methoxyphenyl)ethyl]thian-4-amine
CID 81370902

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(thian-4-ylamino)butanenitrile?
The IUPAC name of 2-methyl-3-(thian-4-ylamino)butanenitrile (CID 131110408) is 2-methyl-3-(thian-4-ylamino)butanenitrile.
What is the SMILES notation for 2-methyl-3-(thian-4-ylamino)butanenitrile?
The canonical SMILES for 2-methyl-3-(thian-4-ylamino)butanenitrile is CC(C#N)C(C)NC1CCSCC1.
What is the InChIKey of 2-methyl-3-(thian-4-ylamino)butanenitrile?
The InChIKey is ISRQNPYVDUEHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-8(7-11)9(2)12-10-3-5-13-6-4-10/h8-10,12H,3-6H2,1-2H3.
What are the key properties of 2-methyl-3-(thian-4-ylamino)butanenitrile?
2-methyl-3-(thian-4-ylamino)butanenitrile has a molecular weight of 198.33 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(thian-4-ylamino)butanenitrile is sourced from PubChem (CID 131110408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).