but-1-ene;3-methyl-4-[2-[2-(methylamino)-5-propylphenyl]ethyl]benzenethiol

C23H33NS — CID 144933078

IUPACbut-1-ene;3-methyl-4-[2-[2-(methylamino)-5-propylphenyl]ethyl]benzenethiol
SMILESC=CCC.CCCc1ccc(NC)c(CCc2ccc(S)cc2C)c1
InChIInChI=1S/C19H25NS.C4H8/c1-4-5-15-6-11-19(20-3)17(13-15)8-7-16-9-10-18(21)12-14(16)2;1-3-4-2/h6,9-13,20-21H,4-5,7-8H2,1-3H3;3H,1,4H2,2H3
InChIKeyDLGQBDUERUXCEK-UHFFFAOYSA-N
MW355.59 g/mol
LogP6.65
Rot. Bonds7

About but-1-ene;3-methyl-4-[2-[2-(methylamino)-5-propylphenyl]ethyl]benzenethiol

but-1-ene;3-methyl-4-[2-[2-(methylamino)-5-propylphenyl]ethyl]benzenethiol (PubChem CID 144933078) has the molecular formula C23H33NS and a molecular weight of 355.59 g/mol. Its IUPAC name is but-1-ene;3-methyl-4-[2-[2-(methylamino)-5-propylphenyl]ethyl]benzenethiol.

Molecular Properties

Compound Namebut-1-ene;3-methyl-4-[2-[2-(methylamino)-5-propylphenyl]ethyl]benzenethiol
PubChem CID144933078
Molecular FormulaC23H33NS
Molecular Weight355.59 g/mol
Exact Mass355.23
IUPAC Namebut-1-ene;3-methyl-4-[2-[2-(methylamino)-5-propylphenyl]ethyl]benzenethiol
SMILESC=CCC.CCCc1ccc(NC)c(CCc2ccc(S)cc2C)c1
InChIInChI=1S/C19H25NS.C4H8/c1-4-5-15-6-11-19(20-3)17(13-15)8-7-16-9-10-18(21)12-14(16)2;1-3-4-2/h6,9-13,20-21H,4-5,7-8H2,1-3H3;3H,1,4H2,2H3
InChIKeyDLGQBDUERUXCEK-UHFFFAOYSA-N
XLogP6.65
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.59
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;3-methyl-4-[2-[2-(methylamino)-5-propylphenyl]ethyl]benzenethiol?
The IUPAC name of but-1-ene;3-methyl-4-[2-[2-(methylamino)-5-propylphenyl]ethyl]benzenethiol (CID 144933078) is but-1-ene;3-methyl-4-[2-[2-(methylamino)-5-propylphenyl]ethyl]benzenethiol.
What is the SMILES notation for but-1-ene;3-methyl-4-[2-[2-(methylamino)-5-propylphenyl]ethyl]benzenethiol?
The canonical SMILES for but-1-ene;3-methyl-4-[2-[2-(methylamino)-5-propylphenyl]ethyl]benzenethiol is C=CCC.CCCc1ccc(NC)c(CCc2ccc(S)cc2C)c1.
What is the InChIKey of but-1-ene;3-methyl-4-[2-[2-(methylamino)-5-propylphenyl]ethyl]benzenethiol?
The InChIKey is DLGQBDUERUXCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NS.C4H8/c1-4-5-15-6-11-19(20-3)17(13-15)8-7-16-9-10-18(21)12-14(16)2;1-3-4-2/h6,9-13,20-21H,4-5,7-8H2,1-3H3;3H,1,4H2,2H3.
What are the key properties of but-1-ene;3-methyl-4-[2-[2-(methylamino)-5-propylphenyl]ethyl]benzenethiol?
but-1-ene;3-methyl-4-[2-[2-(methylamino)-5-propylphenyl]ethyl]benzenethiol has a molecular weight of 355.59 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;3-methyl-4-[2-[2-(methylamino)-5-propylphenyl]ethyl]benzenethiol is sourced from PubChem (CID 144933078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).