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

C19H25NS2 — CID 46907097

IUPACN-ethyl-1,3-bis(4-methylsulfanylphenyl)propan-2-amine
SMILESCCNC(Cc1ccc(SC)cc1)Cc1ccc(SC)cc1
InChIInChI=1S/C19H25NS2/c1-4-20-17(13-15-5-9-18(21-2)10-6-15)14-16-7-11-19(22-3)12-8-16/h5-12,17,20H,4,13-14H2,1-3H3
InChIKeyXHOIEIYFFBEJMP-UHFFFAOYSA-N
MW331.55 g/mol
LogP4.89
Rot. Bonds8

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

N-ethyl-1,3-bis(4-methylsulfanylphenyl)propan-2-amine (PubChem CID 46907097) has the molecular formula C19H25NS2 and a molecular weight of 331.55 g/mol. Its IUPAC name is N-ethyl-1,3-bis(4-methylsulfanylphenyl)propan-2-amine.

Molecular Properties

Compound NameN-ethyl-1,3-bis(4-methylsulfanylphenyl)propan-2-amine
PubChem CID46907097
Molecular FormulaC19H25NS2
Molecular Weight331.55 g/mol
Exact Mass331.14
IUPAC NameN-ethyl-1,3-bis(4-methylsulfanylphenyl)propan-2-amine
SMILESCCNC(Cc1ccc(SC)cc1)Cc1ccc(SC)cc1
InChIInChI=1S/C19H25NS2/c1-4-20-17(13-15-5-9-18(21-2)10-6-15)14-16-7-11-19(22-3)12-8-16/h5-12,17,20H,4,13-14H2,1-3H3
InChIKeyXHOIEIYFFBEJMP-UHFFFAOYSA-N
XLogP4.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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2-Amino-1-(4-ethylthiophenyl)propane
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(S)-2-amino-1-(4-methylthiophenyl)-propane
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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1,3-bis(4-methylsulfanylphenyl)propan-2-amine?
The IUPAC name of N-ethyl-1,3-bis(4-methylsulfanylphenyl)propan-2-amine (CID 46907097) is N-ethyl-1,3-bis(4-methylsulfanylphenyl)propan-2-amine.
What is the SMILES notation for N-ethyl-1,3-bis(4-methylsulfanylphenyl)propan-2-amine?
The canonical SMILES for N-ethyl-1,3-bis(4-methylsulfanylphenyl)propan-2-amine is CCNC(Cc1ccc(SC)cc1)Cc1ccc(SC)cc1.
What is the InChIKey of N-ethyl-1,3-bis(4-methylsulfanylphenyl)propan-2-amine?
The InChIKey is XHOIEIYFFBEJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NS2/c1-4-20-17(13-15-5-9-18(21-2)10-6-15)14-16-7-11-19(22-3)12-8-16/h5-12,17,20H,4,13-14H2,1-3H3.
What are the key properties of N-ethyl-1,3-bis(4-methylsulfanylphenyl)propan-2-amine?
N-ethyl-1,3-bis(4-methylsulfanylphenyl)propan-2-amine has a molecular weight of 331.55 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,3-bis(4-methylsulfanylphenyl)propan-2-amine is sourced from PubChem (CID 46907097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).