[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-2-(2-hydroxy-2-methylpropyl)indol-5-yl] N-methylmethanimidothioate

C25H31ClN2OS2 — CID 71168227

IUPAC[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-2-(2-hydroxy-2-methylpropyl)indol-5-yl] N-methylmethanimidothioate
SMILESC/N=C/Sc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H31ClN2OS2/c1-24(2,3)31-23-20-13-19(30-16-27-6)11-12-21(20)28(22(23)14-25(4,5)29)15-17-7-9-18(26)10-8-17/h7-13,16,29H,14-15H2,1-6H3/b27-16+
InChIKeyRZKYSBVLKVUMKZ-JVWAILMASA-N
MW475.12 g/mol
LogP7.30
Rot. Bonds7

About [3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-2-(2-hydroxy-2-methylpropyl)indol-5-yl] N-methylmethanimidothioate

[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-2-(2-hydroxy-2-methylpropyl)indol-5-yl] N-methylmethanimidothioate (PubChem CID 71168227) has the molecular formula C25H31ClN2OS2 and a molecular weight of 475.12 g/mol. Its IUPAC name is [3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-2-(2-hydroxy-2-methylpropyl)indol-5-yl] N-methylmethanimidothioate.

Molecular Properties

Compound Name[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-2-(2-hydroxy-2-methylpropyl)indol-5-yl] N-methylmethanimidothioate
PubChem CID71168227
Molecular FormulaC25H31ClN2OS2
Molecular Weight475.12 g/mol
Exact Mass474.16
IUPAC Name[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-2-(2-hydroxy-2-methylpropyl)indol-5-yl] N-methylmethanimidothioate
SMILESC/N=C/Sc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)O)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H31ClN2OS2/c1-24(2,3)31-23-20-13-19(30-16-27-6)11-12-21(20)28(22(23)14-25(4,5)29)15-17-7-9-18(26)10-8-17/h7-13,16,29H,14-15H2,1-6H3/b27-16+
InChIKeyRZKYSBVLKVUMKZ-JVWAILMASA-N
XLogP7.30
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.12
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-2-(2-hydroxy-2-methylpropyl)indol-5-yl] N-methylmethanimidothioate?
The IUPAC name of [3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-2-(2-hydroxy-2-methylpropyl)indol-5-yl] N-methylmethanimidothioate (CID 71168227) is [3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-2-(2-hydroxy-2-methylpropyl)indol-5-yl] N-methylmethanimidothioate.
What is the SMILES notation for [3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-2-(2-hydroxy-2-methylpropyl)indol-5-yl] N-methylmethanimidothioate?
The canonical SMILES for [3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-2-(2-hydroxy-2-methylpropyl)indol-5-yl] N-methylmethanimidothioate is C/N=C/Sc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)O)n2Cc1ccc(Cl)cc1.
What is the InChIKey of [3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-2-(2-hydroxy-2-methylpropyl)indol-5-yl] N-methylmethanimidothioate?
The InChIKey is RZKYSBVLKVUMKZ-JVWAILMASA-N. The full InChI is InChI=1S/C25H31ClN2OS2/c1-24(2,3)31-23-20-13-19(30-16-27-6)11-12-21(20)28(22(23)14-25(4,5)29)15-17-7-9-18(26)10-8-17/h7-13,16,29H,14-15H2,1-6H3/b27-16+.
What are the key properties of [3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-2-(2-hydroxy-2-methylpropyl)indol-5-yl] N-methylmethanimidothioate?
[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-2-(2-hydroxy-2-methylpropyl)indol-5-yl] N-methylmethanimidothioate has a molecular weight of 475.12 g/mol, XLogP of 7.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-2-(2-hydroxy-2-methylpropyl)indol-5-yl] N-methylmethanimidothioate is sourced from PubChem (CID 71168227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).