2-chloro-6-(thian-2-ylmethylamino)benzonitrile

C13H15ClN2S — CID 80601183

IUPAC2-chloro-6-(thian-2-ylmethylamino)benzonitrile
SMILESN#Cc1c(Cl)cccc1NCC1CCCCS1
InChIInChI=1S/C13H15ClN2S/c14-12-5-3-6-13(11(12)8-15)16-9-10-4-1-2-7-17-10/h3,5-6,10,16H,1-2,4,7,9H2
InChIKeyHQGMKCBVFBPEDM-UHFFFAOYSA-N
MW266.80 g/mol
LogP3.91
Rot. Bonds3

About 2-chloro-6-(thian-2-ylmethylamino)benzonitrile

2-chloro-6-(thian-2-ylmethylamino)benzonitrile (PubChem CID 80601183) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is 2-chloro-6-(thian-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(thian-2-ylmethylamino)benzonitrile
PubChem CID80601183
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC Name2-chloro-6-(thian-2-ylmethylamino)benzonitrile
SMILESN#Cc1c(Cl)cccc1NCC1CCCCS1
InChIInChI=1S/C13H15ClN2S/c14-12-5-3-6-13(11(12)8-15)16-9-10-4-1-2-7-17-10/h3,5-6,10,16H,1-2,4,7,9H2
InChIKeyHQGMKCBVFBPEDM-UHFFFAOYSA-N
XLogP3.91
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.80
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-chloro-6-(piperidin-2-ylmethylamino)benzonitrile
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2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
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3-amino-4-(thiolan-2-ylmethylamino)benzonitrile
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2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile
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N-(2,6-dichlorophenyl)-2-(thian-2-ylmethylamino)acetamide
CID 80600328
2-chloro-6-(2-cyanoethylamino)benzonitrile
CID 131065808
2-(2-aminoethylamino)-6-chlorobenzonitrile
CID 62496330
2,6-dichloro-1-N-(thian-2-ylmethyl)benzene-1,4-diamine
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2-chloro-6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]benzonitrile
CID 62501418

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(thian-2-ylmethylamino)benzonitrile?
The IUPAC name of 2-chloro-6-(thian-2-ylmethylamino)benzonitrile (CID 80601183) is 2-chloro-6-(thian-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-chloro-6-(thian-2-ylmethylamino)benzonitrile?
The canonical SMILES for 2-chloro-6-(thian-2-ylmethylamino)benzonitrile is N#Cc1c(Cl)cccc1NCC1CCCCS1.
What is the InChIKey of 2-chloro-6-(thian-2-ylmethylamino)benzonitrile?
The InChIKey is HQGMKCBVFBPEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S/c14-12-5-3-6-13(11(12)8-15)16-9-10-4-1-2-7-17-10/h3,5-6,10,16H,1-2,4,7,9H2.
What are the key properties of 2-chloro-6-(thian-2-ylmethylamino)benzonitrile?
2-chloro-6-(thian-2-ylmethylamino)benzonitrile has a molecular weight of 266.80 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(thian-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 80601183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).