4,4-dimethyl-N-naphthalen-2-ylthian-3-amine

C17H21NS — CID 79951922

IUPAC4,4-dimethyl-N-naphthalen-2-ylthian-3-amine
SMILESCC1(C)CCSCC1Nc1ccc2ccccc2c1
InChIInChI=1S/C17H21NS/c1-17(2)9-10-19-12-16(17)18-15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,16,18H,9-10,12H2,1-2H3
InChIKeyUMJAOMHKTXEBTA-UHFFFAOYSA-N
MW271.43 g/mol
LogP4.78
Rot. Bonds2

About 4,4-dimethyl-N-naphthalen-2-ylthian-3-amine

4,4-dimethyl-N-naphthalen-2-ylthian-3-amine (PubChem CID 79951922) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is 4,4-dimethyl-N-naphthalen-2-ylthian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-naphthalen-2-ylthian-3-amine
PubChem CID79951922
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC Name4,4-dimethyl-N-naphthalen-2-ylthian-3-amine
SMILESCC1(C)CCSCC1Nc1ccc2ccccc2c1
InChIInChI=1S/C17H21NS/c1-17(2)9-10-19-12-16(17)18-15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,16,18H,9-10,12H2,1-2H3
InChIKeyUMJAOMHKTXEBTA-UHFFFAOYSA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-naphthalen-2-ylthian-3-amine?
The IUPAC name of 4,4-dimethyl-N-naphthalen-2-ylthian-3-amine (CID 79951922) is 4,4-dimethyl-N-naphthalen-2-ylthian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-naphthalen-2-ylthian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-naphthalen-2-ylthian-3-amine is CC1(C)CCSCC1Nc1ccc2ccccc2c1.
What is the InChIKey of 4,4-dimethyl-N-naphthalen-2-ylthian-3-amine?
The InChIKey is UMJAOMHKTXEBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-17(2)9-10-19-12-16(17)18-15-8-7-13-5-3-4-6-14(13)11-15/h3-8,11,16,18H,9-10,12H2,1-2H3.
What are the key properties of 4,4-dimethyl-N-naphthalen-2-ylthian-3-amine?
4,4-dimethyl-N-naphthalen-2-ylthian-3-amine has a molecular weight of 271.43 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-naphthalen-2-ylthian-3-amine is sourced from PubChem (CID 79951922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).