3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-3-phenylpropan-1-amine

C25H35NS — CID 20572976

IUPAC3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-3-phenylpropan-1-amine
SMILESCCN(CC)CCC(c1ccccc1)c1ccc(SC2CCCCC2)cc1
InChIInChI=1S/C25H35NS/c1-3-26(4-2)20-19-25(21-11-7-5-8-12-21)22-15-17-24(18-16-22)27-23-13-9-6-10-14-23/h5,7-8,11-12,15-18,23,25H,3-4,6,9-10,13-14,19-20H2,1-2H3
InChIKeySOFNYIWWLAQJIZ-UHFFFAOYSA-N
MW381.63 g/mol
LogP6.98
Rot. Bonds9

About 3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-3-phenylpropan-1-amine

3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-3-phenylpropan-1-amine (PubChem CID 20572976) has the molecular formula C25H35NS and a molecular weight of 381.63 g/mol. Its IUPAC name is 3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Name3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-3-phenylpropan-1-amine
PubChem CID20572976
Molecular FormulaC25H35NS
Molecular Weight381.63 g/mol
Exact Mass381.25
IUPAC Name3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-3-phenylpropan-1-amine
SMILESCCN(CC)CCC(c1ccccc1)c1ccc(SC2CCCCC2)cc1
InChIInChI=1S/C25H35NS/c1-3-26(4-2)20-19-25(21-11-7-5-8-12-21)22-15-17-24(18-16-22)27-23-13-9-6-10-14-23/h5,7-8,11-12,15-18,23,25H,3-4,6,9-10,13-14,19-20H2,1-2H3
InChIKeySOFNYIWWLAQJIZ-UHFFFAOYSA-N
XLogP6.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.63
LogP ≤ 56.98
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-3-phenylpropan-1-amine?
The IUPAC name of 3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-3-phenylpropan-1-amine (CID 20572976) is 3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-3-phenylpropan-1-amine.
What is the SMILES notation for 3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-3-phenylpropan-1-amine?
The canonical SMILES for 3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-3-phenylpropan-1-amine is CCN(CC)CCC(c1ccccc1)c1ccc(SC2CCCCC2)cc1.
What is the InChIKey of 3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-3-phenylpropan-1-amine?
The InChIKey is SOFNYIWWLAQJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NS/c1-3-26(4-2)20-19-25(21-11-7-5-8-12-21)22-15-17-24(18-16-22)27-23-13-9-6-10-14-23/h5,7-8,11-12,15-18,23,25H,3-4,6,9-10,13-14,19-20H2,1-2H3.
What are the key properties of 3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-3-phenylpropan-1-amine?
3-(4-cyclohexylsulfanylphenyl)-N,N-diethyl-3-phenylpropan-1-amine has a molecular weight of 381.63 g/mol, XLogP of 6.98, 9 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-3-phenylpropan-1-amine is sourced from PubChem (CID 20572976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).