3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-2-methyl-3-phenylprop-2-en-1-amine

C26H35NS — CID 54280372

IUPAC3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-2-methyl-3-phenylprop-2-en-1-amine
SMILESCCN(CC)CC(C)=C(c1ccccc1)c1ccc(SC2CCCCC2)cc1
InChIInChI=1S/C26H35NS/c1-4-27(5-2)20-21(3)26(22-12-8-6-9-13-22)23-16-18-25(19-17-23)28-24-14-10-7-11-15-24/h6,8-9,12-13,16-19,24H,4-5,7,10-11,14-15,20H2,1-3H3
InChIKeyRQJUJIHJPGIEPU-UHFFFAOYSA-N
MW393.64 g/mol
LogP7.28
Rot. Bonds8

About 3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-2-methyl-3-phenylprop-2-en-1-amine

3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-2-methyl-3-phenylprop-2-en-1-amine (PubChem CID 54280372) has the molecular formula C26H35NS and a molecular weight of 393.64 g/mol. Its IUPAC name is 3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-2-methyl-3-phenylprop-2-en-1-amine.

Molecular Properties

Compound Name3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-2-methyl-3-phenylprop-2-en-1-amine
PubChem CID54280372
Molecular FormulaC26H35NS
Molecular Weight393.64 g/mol
Exact Mass393.25
IUPAC Name3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-2-methyl-3-phenylprop-2-en-1-amine
SMILESCCN(CC)CC(C)=C(c1ccccc1)c1ccc(SC2CCCCC2)cc1
InChIInChI=1S/C26H35NS/c1-4-27(5-2)20-21(3)26(22-12-8-6-9-13-22)23-16-18-25(19-17-23)28-24-14-10-7-11-15-24/h6,8-9,12-13,16-19,24H,4-5,7,10-11,14-15,20H2,1-3H3
InChIKeyRQJUJIHJPGIEPU-UHFFFAOYSA-N
XLogP7.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.64
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-2-methyl-3-phenylprop-2-en-1-amine?
The IUPAC name of 3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-2-methyl-3-phenylprop-2-en-1-amine (CID 54280372) is 3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-2-methyl-3-phenylprop-2-en-1-amine.
What is the SMILES notation for 3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-2-methyl-3-phenylprop-2-en-1-amine?
The canonical SMILES for 3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-2-methyl-3-phenylprop-2-en-1-amine is CCN(CC)CC(C)=C(c1ccccc1)c1ccc(SC2CCCCC2)cc1.
What is the InChIKey of 3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-2-methyl-3-phenylprop-2-en-1-amine?
The InChIKey is RQJUJIHJPGIEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NS/c1-4-27(5-2)20-21(3)26(22-12-8-6-9-13-22)23-16-18-25(19-17-23)28-24-14-10-7-11-15-24/h6,8-9,12-13,16-19,24H,4-5,7,10-11,14-15,20H2,1-3H3.
What are the key properties of 3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-2-methyl-3-phenylprop-2-en-1-amine?
3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-2-methyl-3-phenylprop-2-en-1-amine has a molecular weight of 393.64 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-2-methyl-3-phenylprop-2-en-1-amine is sourced from PubChem (CID 54280372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).