1,3-bis(4-methylsulfanylphenyl)propan-2-amine

C17H21NS2 — CID 46907064

IUPAC1,3-bis(4-methylsulfanylphenyl)propan-2-amine
SMILESCSc1ccc(CC(N)Cc2ccc(SC)cc2)cc1
InChIInChI=1S/C17H21NS2/c1-19-16-7-3-13(4-8-16)11-15(18)12-14-5-9-17(20-2)10-6-14/h3-10,15H,11-12,18H2,1-2H3
InChIKeyMSPHRPTUVSLGJP-UHFFFAOYSA-N
MW303.50 g/mol
LogP4.24
Rot. Bonds6

About 1,3-bis(4-methylsulfanylphenyl)propan-2-amine

1,3-bis(4-methylsulfanylphenyl)propan-2-amine (PubChem CID 46907064) has the molecular formula C17H21NS2 and a molecular weight of 303.50 g/mol. Its IUPAC name is 1,3-bis(4-methylsulfanylphenyl)propan-2-amine.

Molecular Properties

Compound Name1,3-bis(4-methylsulfanylphenyl)propan-2-amine
PubChem CID46907064
Molecular FormulaC17H21NS2
Molecular Weight303.50 g/mol
Exact Mass303.11
IUPAC Name1,3-bis(4-methylsulfanylphenyl)propan-2-amine
SMILESCSc1ccc(CC(N)Cc2ccc(SC)cc2)cc1
InChIInChI=1S/C17H21NS2/c1-19-16-7-3-13(4-8-16)11-15(18)12-14-5-9-17(20-2)10-6-14/h3-10,15H,11-12,18H2,1-2H3
InChIKeyMSPHRPTUVSLGJP-UHFFFAOYSA-N
XLogP4.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.50
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methylsulfanylphenyl)propan-2-amine?
The IUPAC name of 1,3-bis(4-methylsulfanylphenyl)propan-2-amine (CID 46907064) is 1,3-bis(4-methylsulfanylphenyl)propan-2-amine.
What is the SMILES notation for 1,3-bis(4-methylsulfanylphenyl)propan-2-amine?
The canonical SMILES for 1,3-bis(4-methylsulfanylphenyl)propan-2-amine is CSc1ccc(CC(N)Cc2ccc(SC)cc2)cc1.
What is the InChIKey of 1,3-bis(4-methylsulfanylphenyl)propan-2-amine?
The InChIKey is MSPHRPTUVSLGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS2/c1-19-16-7-3-13(4-8-16)11-15(18)12-14-5-9-17(20-2)10-6-14/h3-10,15H,11-12,18H2,1-2H3.
What are the key properties of 1,3-bis(4-methylsulfanylphenyl)propan-2-amine?
1,3-bis(4-methylsulfanylphenyl)propan-2-amine has a molecular weight of 303.50 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methylsulfanylphenyl)propan-2-amine is sourced from PubChem (CID 46907064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).