1-[6-chloro-2-[4-(methylamino)phenyl]iminochromen-3-yl]ethanethione

C18H15ClN2OS — CID 89402679

IUPAC1-[6-chloro-2-[4-(methylamino)phenyl]iminochromen-3-yl]ethanethione
SMILESCNc1ccc(/N=c2\oc3ccc(Cl)cc3cc2C(C)=S)cc1
InChIInChI=1S/C18H15ClN2OS/c1-11(23)16-10-12-9-13(19)3-8-17(12)22-18(16)21-15-6-4-14(20-2)5-7-15/h3-10,20H,1-2H3/b21-18-
InChIKeyJTZGDSBVFAMNSJ-UZYVYHOESA-N
MW342.85 g/mol
LogP5.10
Rot. Bonds3

About 1-[6-chloro-2-[4-(methylamino)phenyl]iminochromen-3-yl]ethanethione

1-[6-chloro-2-[4-(methylamino)phenyl]iminochromen-3-yl]ethanethione (PubChem CID 89402679) has the molecular formula C18H15ClN2OS and a molecular weight of 342.85 g/mol. Its IUPAC name is 1-[6-chloro-2-[4-(methylamino)phenyl]iminochromen-3-yl]ethanethione.

Molecular Properties

Compound Name1-[6-chloro-2-[4-(methylamino)phenyl]iminochromen-3-yl]ethanethione
PubChem CID89402679
Molecular FormulaC18H15ClN2OS
Molecular Weight342.85 g/mol
Exact Mass342.06
IUPAC Name1-[6-chloro-2-[4-(methylamino)phenyl]iminochromen-3-yl]ethanethione
SMILESCNc1ccc(/N=c2\oc3ccc(Cl)cc3cc2C(C)=S)cc1
InChIInChI=1S/C18H15ClN2OS/c1-11(23)16-10-12-9-13(19)3-8-17(12)22-18(16)21-15-6-4-14(20-2)5-7-15/h3-10,20H,1-2H3/b21-18-
InChIKeyJTZGDSBVFAMNSJ-UZYVYHOESA-N
XLogP5.10
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.85
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-2-[4-(methylamino)phenyl]iminochromen-3-yl]ethanethione?
The IUPAC name of 1-[6-chloro-2-[4-(methylamino)phenyl]iminochromen-3-yl]ethanethione (CID 89402679) is 1-[6-chloro-2-[4-(methylamino)phenyl]iminochromen-3-yl]ethanethione.
What is the SMILES notation for 1-[6-chloro-2-[4-(methylamino)phenyl]iminochromen-3-yl]ethanethione?
The canonical SMILES for 1-[6-chloro-2-[4-(methylamino)phenyl]iminochromen-3-yl]ethanethione is CNc1ccc(/N=c2\oc3ccc(Cl)cc3cc2C(C)=S)cc1.
What is the InChIKey of 1-[6-chloro-2-[4-(methylamino)phenyl]iminochromen-3-yl]ethanethione?
The InChIKey is JTZGDSBVFAMNSJ-UZYVYHOESA-N. The full InChI is InChI=1S/C18H15ClN2OS/c1-11(23)16-10-12-9-13(19)3-8-17(12)22-18(16)21-15-6-4-14(20-2)5-7-15/h3-10,20H,1-2H3/b21-18-.
What are the key properties of 1-[6-chloro-2-[4-(methylamino)phenyl]iminochromen-3-yl]ethanethione?
1-[6-chloro-2-[4-(methylamino)phenyl]iminochromen-3-yl]ethanethione has a molecular weight of 342.85 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-2-[4-(methylamino)phenyl]iminochromen-3-yl]ethanethione is sourced from PubChem (CID 89402679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).