3-(thian-4-ylamino)pentanenitrile

C10H18N2S — CID 62646226

IUPAC3-(thian-4-ylamino)pentanenitrile
SMILESCCC(CC#N)NC1CCSCC1
InChIInChI=1S/C10H18N2S/c1-2-9(3-6-11)12-10-4-7-13-8-5-10/h9-10,12H,2-5,7-8H2,1H3
InChIKeyDJNLHRLYSRGOHT-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.16
Rot. Bonds4

About 3-(thian-4-ylamino)pentanenitrile

3-(thian-4-ylamino)pentanenitrile (PubChem CID 62646226) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is 3-(thian-4-ylamino)pentanenitrile.

Molecular Properties

Compound Name3-(thian-4-ylamino)pentanenitrile
PubChem CID62646226
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC Name3-(thian-4-ylamino)pentanenitrile
SMILESCCC(CC#N)NC1CCSCC1
InChIInChI=1S/C10H18N2S/c1-2-9(3-6-11)12-10-4-7-13-8-5-10/h9-10,12H,2-5,7-8H2,1H3
InChIKeyDJNLHRLYSRGOHT-UHFFFAOYSA-N
XLogP2.16
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(thian-4-ylamino)pentanenitrile?
The IUPAC name of 3-(thian-4-ylamino)pentanenitrile (CID 62646226) is 3-(thian-4-ylamino)pentanenitrile.
What is the SMILES notation for 3-(thian-4-ylamino)pentanenitrile?
The canonical SMILES for 3-(thian-4-ylamino)pentanenitrile is CCC(CC#N)NC1CCSCC1.
What is the InChIKey of 3-(thian-4-ylamino)pentanenitrile?
The InChIKey is DJNLHRLYSRGOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-2-9(3-6-11)12-10-4-7-13-8-5-10/h9-10,12H,2-5,7-8H2,1H3.
What are the key properties of 3-(thian-4-ylamino)pentanenitrile?
3-(thian-4-ylamino)pentanenitrile has a molecular weight of 198.33 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-4-ylamino)pentanenitrile is sourced from PubChem (CID 62646226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).