3,3-dimethyl-N-[3-(1-tritylimidazol-4-yl)propyl]butanethioamide

C31H35N3S — CID 146586144

IUPAC3,3-dimethyl-N-[3-(1-tritylimidazol-4-yl)propyl]butanethioamide
SMILESCC(C)(C)CC(=S)NCCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C31H35N3S/c1-30(2,3)22-29(35)32-21-13-20-28-23-34(24-33-28)31(25-14-7-4-8-15-25,26-16-9-5-10-17-26)27-18-11-6-12-19-27/h4-12,14-19,23-24H,13,20-22H2,1-3H3,(H,32,35)
InChIKeyRFYBITUEHXABKH-UHFFFAOYSA-N
MW481.71 g/mol
LogP7.01
Rot. Bonds9

About 3,3-dimethyl-N-[3-(1-tritylimidazol-4-yl)propyl]butanethioamide

3,3-dimethyl-N-[3-(1-tritylimidazol-4-yl)propyl]butanethioamide (PubChem CID 146586144) has the molecular formula C31H35N3S and a molecular weight of 481.71 g/mol. Its IUPAC name is 3,3-dimethyl-N-[3-(1-tritylimidazol-4-yl)propyl]butanethioamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[3-(1-tritylimidazol-4-yl)propyl]butanethioamide
PubChem CID146586144
Molecular FormulaC31H35N3S
Molecular Weight481.71 g/mol
Exact Mass481.26
IUPAC Name3,3-dimethyl-N-[3-(1-tritylimidazol-4-yl)propyl]butanethioamide
SMILESCC(C)(C)CC(=S)NCCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C31H35N3S/c1-30(2,3)22-29(35)32-21-13-20-28-23-34(24-33-28)31(25-14-7-4-8-15-25,26-16-9-5-10-17-26)27-18-11-6-12-19-27/h4-12,14-19,23-24H,13,20-22H2,1-3H3,(H,32,35)
InChIKeyRFYBITUEHXABKH-UHFFFAOYSA-N
XLogP7.01
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.71
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[3-(1-tritylimidazol-4-yl)propyl]butanethioamide?
The IUPAC name of 3,3-dimethyl-N-[3-(1-tritylimidazol-4-yl)propyl]butanethioamide (CID 146586144) is 3,3-dimethyl-N-[3-(1-tritylimidazol-4-yl)propyl]butanethioamide.
What is the SMILES notation for 3,3-dimethyl-N-[3-(1-tritylimidazol-4-yl)propyl]butanethioamide?
The canonical SMILES for 3,3-dimethyl-N-[3-(1-tritylimidazol-4-yl)propyl]butanethioamide is CC(C)(C)CC(=S)NCCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 3,3-dimethyl-N-[3-(1-tritylimidazol-4-yl)propyl]butanethioamide?
The InChIKey is RFYBITUEHXABKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3S/c1-30(2,3)22-29(35)32-21-13-20-28-23-34(24-33-28)31(25-14-7-4-8-15-25,26-16-9-5-10-17-26)27-18-11-6-12-19-27/h4-12,14-19,23-24H,13,20-22H2,1-3H3,(H,32,35).
What are the key properties of 3,3-dimethyl-N-[3-(1-tritylimidazol-4-yl)propyl]butanethioamide?
3,3-dimethyl-N-[3-(1-tritylimidazol-4-yl)propyl]butanethioamide has a molecular weight of 481.71 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[3-(1-tritylimidazol-4-yl)propyl]butanethioamide is sourced from PubChem (CID 146586144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).