1-[2-(dimethylamino)naphthalen-1-yl]naphthalene-2-thiol

C22H19NS — CID 102066262

IUPAC1-[2-(dimethylamino)naphthalen-1-yl]naphthalene-2-thiol
SMILESCN(C)c1ccc2ccccc2c1-c1c(S)ccc2ccccc12
InChIInChI=1S/C22H19NS/c1-23(2)19-13-11-15-7-3-5-9-17(15)21(19)22-18-10-6-4-8-16(18)12-14-20(22)24/h3-14,24H,1-2H3
InChIKeyBAEZHARPLUFREK-UHFFFAOYSA-N
MW329.47 g/mol
LogP6.01
Rot. Bonds2

About 1-[2-(dimethylamino)naphthalen-1-yl]naphthalene-2-thiol

1-[2-(dimethylamino)naphthalen-1-yl]naphthalene-2-thiol (PubChem CID 102066262) has the molecular formula C22H19NS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-[2-(dimethylamino)naphthalen-1-yl]naphthalene-2-thiol.

Molecular Properties

Compound Name1-[2-(dimethylamino)naphthalen-1-yl]naphthalene-2-thiol
PubChem CID102066262
Molecular FormulaC22H19NS
Molecular Weight329.47 g/mol
Exact Mass329.12
IUPAC Name1-[2-(dimethylamino)naphthalen-1-yl]naphthalene-2-thiol
SMILESCN(C)c1ccc2ccccc2c1-c1c(S)ccc2ccccc12
InChIInChI=1S/C22H19NS/c1-23(2)19-13-11-15-7-3-5-9-17(15)21(19)22-18-10-6-4-8-16(18)12-14-20(22)24/h3-14,24H,1-2H3
InChIKeyBAEZHARPLUFREK-UHFFFAOYSA-N
XLogP6.01
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.47
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)naphthalen-1-yl]naphthalene-2-thiol?
The IUPAC name of 1-[2-(dimethylamino)naphthalen-1-yl]naphthalene-2-thiol (CID 102066262) is 1-[2-(dimethylamino)naphthalen-1-yl]naphthalene-2-thiol.
What is the SMILES notation for 1-[2-(dimethylamino)naphthalen-1-yl]naphthalene-2-thiol?
The canonical SMILES for 1-[2-(dimethylamino)naphthalen-1-yl]naphthalene-2-thiol is CN(C)c1ccc2ccccc2c1-c1c(S)ccc2ccccc12.
What is the InChIKey of 1-[2-(dimethylamino)naphthalen-1-yl]naphthalene-2-thiol?
The InChIKey is BAEZHARPLUFREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NS/c1-23(2)19-13-11-15-7-3-5-9-17(15)21(19)22-18-10-6-4-8-16(18)12-14-20(22)24/h3-14,24H,1-2H3.
What are the key properties of 1-[2-(dimethylamino)naphthalen-1-yl]naphthalene-2-thiol?
1-[2-(dimethylamino)naphthalen-1-yl]naphthalene-2-thiol has a molecular weight of 329.47 g/mol, XLogP of 6.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)naphthalen-1-yl]naphthalene-2-thiol is sourced from PubChem (CID 102066262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).