3-[(5,5-dimethylthian-3-yl)amino]pentanenitrile

C12H22N2S — CID 79958645

IUPAC3-[(5,5-dimethylthian-3-yl)amino]pentanenitrile
SMILESCCC(CC#N)NC1CSCC(C)(C)C1
InChIInChI=1S/C12H22N2S/c1-4-10(5-6-13)14-11-7-12(2,3)9-15-8-11/h10-11,14H,4-5,7-9H2,1-3H3
InChIKeyILVHJTWKNOGMPD-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.80
Rot. Bonds4

About 3-[(5,5-dimethylthian-3-yl)amino]pentanenitrile

3-[(5,5-dimethylthian-3-yl)amino]pentanenitrile (PubChem CID 79958645) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 3-[(5,5-dimethylthian-3-yl)amino]pentanenitrile.

Molecular Properties

Compound Name3-[(5,5-dimethylthian-3-yl)amino]pentanenitrile
PubChem CID79958645
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name3-[(5,5-dimethylthian-3-yl)amino]pentanenitrile
SMILESCCC(CC#N)NC1CSCC(C)(C)C1
InChIInChI=1S/C12H22N2S/c1-4-10(5-6-13)14-11-7-12(2,3)9-15-8-11/h10-11,14H,4-5,7-9H2,1-3H3
InChIKeyILVHJTWKNOGMPD-UHFFFAOYSA-N
XLogP2.80
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethylthian-3-yl)amino]pentanenitrile?
The IUPAC name of 3-[(5,5-dimethylthian-3-yl)amino]pentanenitrile (CID 79958645) is 3-[(5,5-dimethylthian-3-yl)amino]pentanenitrile.
What is the SMILES notation for 3-[(5,5-dimethylthian-3-yl)amino]pentanenitrile?
The canonical SMILES for 3-[(5,5-dimethylthian-3-yl)amino]pentanenitrile is CCC(CC#N)NC1CSCC(C)(C)C1.
What is the InChIKey of 3-[(5,5-dimethylthian-3-yl)amino]pentanenitrile?
The InChIKey is ILVHJTWKNOGMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-4-10(5-6-13)14-11-7-12(2,3)9-15-8-11/h10-11,14H,4-5,7-9H2,1-3H3.
What are the key properties of 3-[(5,5-dimethylthian-3-yl)amino]pentanenitrile?
3-[(5,5-dimethylthian-3-yl)amino]pentanenitrile has a molecular weight of 226.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethylthian-3-yl)amino]pentanenitrile is sourced from PubChem (CID 79958645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).