2-[[(7-chloro-9-oxothioxanthen-2-yl)amino]methylidene]propanedinitrile

C17H8ClN3OS — CID 168542645

IUPAC2-[[(7-chloro-9-oxothioxanthen-2-yl)amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc2sc3ccc(Cl)cc3c(=O)c2c1
InChIInChI=1S/C17H8ClN3OS/c18-11-1-3-15-13(5-11)17(22)14-6-12(2-4-16(14)23-15)21-9-10(7-19)8-20/h1-6,9,21H
InChIKeyBHQHOBWWOUINOK-UHFFFAOYSA-N
MW337.79 g/mol
LogP4.41
Rot. Bonds2

About 2-[[(7-chloro-9-oxothioxanthen-2-yl)amino]methylidene]propanedinitrile

2-[[(7-chloro-9-oxothioxanthen-2-yl)amino]methylidene]propanedinitrile (PubChem CID 168542645) has the molecular formula C17H8ClN3OS and a molecular weight of 337.79 g/mol. Its IUPAC name is 2-[[(7-chloro-9-oxothioxanthen-2-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(7-chloro-9-oxothioxanthen-2-yl)amino]methylidene]propanedinitrile
PubChem CID168542645
Molecular FormulaC17H8ClN3OS
Molecular Weight337.79 g/mol
Exact Mass337.01
IUPAC Name2-[[(7-chloro-9-oxothioxanthen-2-yl)amino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc2sc3ccc(Cl)cc3c(=O)c2c1
InChIInChI=1S/C17H8ClN3OS/c18-11-1-3-15-13(5-11)17(22)14-6-12(2-4-16(14)23-15)21-9-10(7-19)8-20/h1-6,9,21H
InChIKeyBHQHOBWWOUINOK-UHFFFAOYSA-N
XLogP4.41
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.79
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[[(7-chloro-9-oxothioxanthen-2-yl)amino]methylidene]propanedinitrile 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-Chloro-6-[2-(diethylamino)ethylamino]thioxanthen-9-one
CID 85972691
2-Chloro-7-[2-(diethylamino)ethylamino]thioxanthen-9-one
CID 134867498
3-chloro-N-(9-oxo-9H-thioxanthen-2-yl)benzenecarboxamide
CID 3813957
2-(Methylamino)thioxanthen-9-one
CID 10681574
2-(Benzylamino)thioxanthen-9-one
CID 10805457
2-(Propylamino)thioxanthen-9-one
CID 151259028
5-(3-aminopropylamino)-10-chloro-6H-thiochromeno[2,3-c]quinolin-12-one
CID 175359499
2-(Prop-2-enylamino)thioxanthen-9-one
CID 175736029
3-chloro-N-{3-cyano-4-[(2-methylphenyl)sulfanyl]phenyl}benzenecarboxamide
CID 2769198
4-chloro-N-(9-oxothioxanthen-2-yl)benzamide
CID 3780197
7-(Methylamino)-9-oxothioxanthene-3-carbonitrile
CID 10515888
9-Oxo-7-(prop-2-enylamino)thioxanthene-3-carbonitrile
CID 10541673

Frequently Asked Questions

What is the IUPAC name of 2-[[(7-chloro-9-oxothioxanthen-2-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(7-chloro-9-oxothioxanthen-2-yl)amino]methylidene]propanedinitrile (CID 168542645) is 2-[[(7-chloro-9-oxothioxanthen-2-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(7-chloro-9-oxothioxanthen-2-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(7-chloro-9-oxothioxanthen-2-yl)amino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc2sc3ccc(Cl)cc3c(=O)c2c1.
What is the InChIKey of 2-[[(7-chloro-9-oxothioxanthen-2-yl)amino]methylidene]propanedinitrile?
The InChIKey is BHQHOBWWOUINOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClN3OS/c18-11-1-3-15-13(5-11)17(22)14-6-12(2-4-16(14)23-15)21-9-10(7-19)8-20/h1-6,9,21H.
What are the key properties of 2-[[(7-chloro-9-oxothioxanthen-2-yl)amino]methylidene]propanedinitrile?
2-[[(7-chloro-9-oxothioxanthen-2-yl)amino]methylidene]propanedinitrile has a molecular weight of 337.79 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7-chloro-9-oxothioxanthen-2-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 168542645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).