(1Z)-3-[5-[[bis[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]buta-1,3-diene-1-thiol

C36H43N3O2S — CID 142815362

IUPAC(1Z)-3-[5-[[bis[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]buta-1,3-diene-1-thiol
SMILESC=C(/C=C\S)c1nc(-c2ccccc2)n(CCCC)c1CN(Cc1cccc(OCC)c1)Cc1cccc(OCC)c1
InChIInChI=1S/C36H43N3O2S/c1-5-8-21-39-34(35(28(4)20-22-42)37-36(39)31-16-10-9-11-17-31)27-38(25-29-14-12-18-32(23-29)40-6-2)26-30-15-13-19-33(24-30)41-7-3/h9-20,22-24,42H,4-8,21,25-27H2,1-3H3/b22-20-
InChIKeyCJWHBUDKNATYCB-XDOYNYLZSA-N
MW581.83 g/mol
LogP8.81
Rot. Bonds16

About (1Z)-3-[5-[[bis[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]buta-1,3-diene-1-thiol

(1Z)-3-[5-[[bis[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]buta-1,3-diene-1-thiol (PubChem CID 142815362) has the molecular formula C36H43N3O2S and a molecular weight of 581.83 g/mol. Its IUPAC name is (1Z)-3-[5-[[bis[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]buta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1Z)-3-[5-[[bis[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]buta-1,3-diene-1-thiol
PubChem CID142815362
Molecular FormulaC36H43N3O2S
Molecular Weight581.83 g/mol
Exact Mass581.31
IUPAC Name(1Z)-3-[5-[[bis[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]buta-1,3-diene-1-thiol
SMILESC=C(/C=C\S)c1nc(-c2ccccc2)n(CCCC)c1CN(Cc1cccc(OCC)c1)Cc1cccc(OCC)c1
InChIInChI=1S/C36H43N3O2S/c1-5-8-21-39-34(35(28(4)20-22-42)37-36(39)31-16-10-9-11-17-31)27-38(25-29-14-12-18-32(23-29)40-6-2)26-30-15-13-19-33(24-30)41-7-3/h9-20,22-24,42H,4-8,21,25-27H2,1-3H3/b22-20-
InChIKeyCJWHBUDKNATYCB-XDOYNYLZSA-N
XLogP8.81
TPSA39.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.83
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-3-[5-[[bis[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]buta-1,3-diene-1-thiol?
The IUPAC name of (1Z)-3-[5-[[bis[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]buta-1,3-diene-1-thiol (CID 142815362) is (1Z)-3-[5-[[bis[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]buta-1,3-diene-1-thiol.
What is the SMILES notation for (1Z)-3-[5-[[bis[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]buta-1,3-diene-1-thiol?
The canonical SMILES for (1Z)-3-[5-[[bis[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]buta-1,3-diene-1-thiol is C=C(/C=C\S)c1nc(-c2ccccc2)n(CCCC)c1CN(Cc1cccc(OCC)c1)Cc1cccc(OCC)c1.
What is the InChIKey of (1Z)-3-[5-[[bis[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]buta-1,3-diene-1-thiol?
The InChIKey is CJWHBUDKNATYCB-XDOYNYLZSA-N. The full InChI is InChI=1S/C36H43N3O2S/c1-5-8-21-39-34(35(28(4)20-22-42)37-36(39)31-16-10-9-11-17-31)27-38(25-29-14-12-18-32(23-29)40-6-2)26-30-15-13-19-33(24-30)41-7-3/h9-20,22-24,42H,4-8,21,25-27H2,1-3H3/b22-20-.
What are the key properties of (1Z)-3-[5-[[bis[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]buta-1,3-diene-1-thiol?
(1Z)-3-[5-[[bis[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]buta-1,3-diene-1-thiol has a molecular weight of 581.83 g/mol, XLogP of 8.81, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-[5-[[bis[(3-ethoxyphenyl)methyl]amino]methyl]-1-butyl-2-phenylimidazol-4-yl]buta-1,3-diene-1-thiol is sourced from PubChem (CID 142815362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).