5-[(4,7-dichloronaphthalen-1-yl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

C13H8Cl2N2S3 — CID 139671612

IUPAC5-[(4,7-dichloronaphthalen-1-yl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(SCc2ccc(Cl)c3ccc(Cl)cc23)s1
InChIInChI=1S/C13H8Cl2N2S3/c14-8-2-3-9-10(5-8)7(1-4-11(9)15)6-19-13-17-16-12(18)20-13/h1-5H,6H2,(H,16,18)
InChIKeyMMMCMXMDTJNGLX-UHFFFAOYSA-N
MW359.33 g/mol
LogP5.95
Rot. Bonds3

About 5-[(4,7-dichloronaphthalen-1-yl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

5-[(4,7-dichloronaphthalen-1-yl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 139671612) has the molecular formula C13H8Cl2N2S3 and a molecular weight of 359.33 g/mol. Its IUPAC name is 5-[(4,7-dichloronaphthalen-1-yl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(4,7-dichloronaphthalen-1-yl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID139671612
Molecular FormulaC13H8Cl2N2S3
Molecular Weight359.33 g/mol
Exact Mass357.92
IUPAC Name5-[(4,7-dichloronaphthalen-1-yl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(SCc2ccc(Cl)c3ccc(Cl)cc23)s1
InChIInChI=1S/C13H8Cl2N2S3/c14-8-2-3-9-10(5-8)7(1-4-11(9)15)6-19-13-17-16-12(18)20-13/h1-5H,6H2,(H,16,18)
InChIKeyMMMCMXMDTJNGLX-UHFFFAOYSA-N
XLogP5.95
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.33
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4,7-dichloronaphthalen-1-yl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(4,7-dichloronaphthalen-1-yl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 139671612) is 5-[(4,7-dichloronaphthalen-1-yl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(4,7-dichloronaphthalen-1-yl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(4,7-dichloronaphthalen-1-yl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(SCc2ccc(Cl)c3ccc(Cl)cc23)s1.
What is the InChIKey of 5-[(4,7-dichloronaphthalen-1-yl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is MMMCMXMDTJNGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2S3/c14-8-2-3-9-10(5-8)7(1-4-11(9)15)6-19-13-17-16-12(18)20-13/h1-5H,6H2,(H,16,18).
What are the key properties of 5-[(4,7-dichloronaphthalen-1-yl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[(4,7-dichloronaphthalen-1-yl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 359.33 g/mol, XLogP of 5.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,7-dichloronaphthalen-1-yl)methylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 139671612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).