2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile

C13H16ClN3S — CID 106325544

IUPAC2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile
SMILESN#Cc1c(Cl)cccc1NCCN1CCSCC1
InChIInChI=1S/C13H16ClN3S/c14-12-2-1-3-13(11(12)10-15)16-4-5-17-6-8-18-9-7-17/h1-3,16H,4-9H2
InChIKeyGJQCPZGYMCYEHD-UHFFFAOYSA-N
MW281.81 g/mol
LogP2.67
Rot. Bonds4

About 2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile

2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile (PubChem CID 106325544) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is 2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile
PubChem CID106325544
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC Name2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile
SMILESN#Cc1c(Cl)cccc1NCCN1CCSCC1
InChIInChI=1S/C13H16ClN3S/c14-12-2-1-3-13(11(12)10-15)16-4-5-17-6-8-18-9-7-17/h1-3,16H,4-9H2
InChIKeyGJQCPZGYMCYEHD-UHFFFAOYSA-N
XLogP2.67
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(azepan-1-yl)ethylamino]-6-fluorobenzonitrile
CID 52855451
2-chloro-6-(2-cyanoethylamino)benzonitrile
CID 131065808
2-(2-aminoethylamino)-6-chlorobenzonitrile
CID 62496330
3-(2-thiomorpholin-4-ylethylamino)benzonitrile
CID 106325499
2-chloro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 62573332
2-methyl-6-(2-morpholin-4-ylethylamino)benzonitrile
CID 114003078
2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 61361195
2-chloro-6-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 114143992
2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024724
3-chloro-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine
CID 104834468
2-chloro-6-(2-pyrrolidin-2-ylethylamino)benzonitrile
CID 114794369
2-chloro-6-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 80683009

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile?
The IUPAC name of 2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile (CID 106325544) is 2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile.
What is the SMILES notation for 2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile?
The canonical SMILES for 2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile is N#Cc1c(Cl)cccc1NCCN1CCSCC1.
What is the InChIKey of 2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile?
The InChIKey is GJQCPZGYMCYEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c14-12-2-1-3-13(11(12)10-15)16-4-5-17-6-8-18-9-7-17/h1-3,16H,4-9H2.
What are the key properties of 2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile?
2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile has a molecular weight of 281.81 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2-thiomorpholin-4-ylethylamino)benzonitrile is sourced from PubChem (CID 106325544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).