[3-[(3,4-dimethylphenyl)methylsulfanyl]phenyl]methanamine

C16H19NS — CID 66353892

IUPAC[3-[(3,4-dimethylphenyl)methylsulfanyl]phenyl]methanamine
SMILESCc1ccc(CSc2cccc(CN)c2)cc1C
InChIInChI=1S/C16H19NS/c1-12-6-7-15(8-13(12)2)11-18-16-5-3-4-14(9-16)10-17/h3-9H,10-11,17H2,1-2H3
InChIKeyPCKWKPMZNICHAU-UHFFFAOYSA-N
MW257.40 g/mol
LogP4.05
Rot. Bonds4

About [3-[(3,4-dimethylphenyl)methylsulfanyl]phenyl]methanamine

[3-[(3,4-dimethylphenyl)methylsulfanyl]phenyl]methanamine (PubChem CID 66353892) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is [3-[(3,4-dimethylphenyl)methylsulfanyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[(3,4-dimethylphenyl)methylsulfanyl]phenyl]methanamine
PubChem CID66353892
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC Name[3-[(3,4-dimethylphenyl)methylsulfanyl]phenyl]methanamine
SMILESCc1ccc(CSc2cccc(CN)c2)cc1C
InChIInChI=1S/C16H19NS/c1-12-6-7-15(8-13(12)2)11-18-16-5-3-4-14(9-16)10-17/h3-9H,10-11,17H2,1-2H3
InChIKeyPCKWKPMZNICHAU-UHFFFAOYSA-N
XLogP4.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[(3,4-dimethylphenyl)methylsulfanyl]phenyl]methanamine?
The IUPAC name of [3-[(3,4-dimethylphenyl)methylsulfanyl]phenyl]methanamine (CID 66353892) is [3-[(3,4-dimethylphenyl)methylsulfanyl]phenyl]methanamine.
What is the SMILES notation for [3-[(3,4-dimethylphenyl)methylsulfanyl]phenyl]methanamine?
The canonical SMILES for [3-[(3,4-dimethylphenyl)methylsulfanyl]phenyl]methanamine is Cc1ccc(CSc2cccc(CN)c2)cc1C.
What is the InChIKey of [3-[(3,4-dimethylphenyl)methylsulfanyl]phenyl]methanamine?
The InChIKey is PCKWKPMZNICHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/c1-12-6-7-15(8-13(12)2)11-18-16-5-3-4-14(9-16)10-17/h3-9H,10-11,17H2,1-2H3.
What are the key properties of [3-[(3,4-dimethylphenyl)methylsulfanyl]phenyl]methanamine?
[3-[(3,4-dimethylphenyl)methylsulfanyl]phenyl]methanamine has a molecular weight of 257.40 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,4-dimethylphenyl)methylsulfanyl]phenyl]methanamine is sourced from PubChem (CID 66353892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).