5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-thiol

C17H17Cl2NS — CID 142014615

IUPAC5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-thiol
SMILESCNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccc(S)cc21
InChIInChI=1S/C17H17Cl2NS/c1-20-17-7-5-12(10-2-6-15(18)16(19)8-10)13-4-3-11(21)9-14(13)17/h2-4,6,8-9,12,17,20-21H,5,7H2,1H3
InChIKeyLCSJMQRUUHKMOP-UHFFFAOYSA-N
MW338.30 g/mol
LogP5.47
Rot. Bonds2

About 5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-thiol

5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-thiol (PubChem CID 142014615) has the molecular formula C17H17Cl2NS and a molecular weight of 338.30 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-thiol.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-thiol
PubChem CID142014615
Molecular FormulaC17H17Cl2NS
Molecular Weight338.30 g/mol
Exact Mass337.05
IUPAC Name5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-thiol
SMILESCNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccc(S)cc21
InChIInChI=1S/C17H17Cl2NS/c1-20-17-7-5-12(10-2-6-15(18)16(19)8-10)13-4-3-11(21)9-14(13)17/h2-4,6,8-9,12,17,20-21H,5,7H2,1H3
InChIKeyLCSJMQRUUHKMOP-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.30
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-thiol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-thiol?
The IUPAC name of 5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-thiol (CID 142014615) is 5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-thiol.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-thiol?
The canonical SMILES for 5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-thiol is CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccc(S)cc21.
What is the InChIKey of 5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-thiol?
The InChIKey is LCSJMQRUUHKMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NS/c1-20-17-7-5-12(10-2-6-15(18)16(19)8-10)13-4-3-11(21)9-14(13)17/h2-4,6,8-9,12,17,20-21H,5,7H2,1H3.
What are the key properties of 5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-thiol?
5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-thiol has a molecular weight of 338.30 g/mol, XLogP of 5.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-8-(methylamino)-5,6,7,8-tetrahydronaphthalene-2-thiol is sourced from PubChem (CID 142014615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).