methyl N'-(2-tert-butyl-1H-indol-4-yl)-N-cyanocarbamimidothioate

C15H18N4S — CID 90244441

IUPACmethyl N'-(2-tert-butyl-1H-indol-4-yl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cccc2[nH]c(C(C)(C)C)cc12)NC#N
InChIInChI=1S/C15H18N4S/c1-15(2,3)13-8-10-11(18-13)6-5-7-12(10)19-14(20-4)17-9-16/h5-8,18H,1-4H3,(H,17,19)
InChIKeyZGABJLQKDHZBLR-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.89
Rot. Bonds1

About methyl N'-(2-tert-butyl-1H-indol-4-yl)-N-cyanocarbamimidothioate

methyl N'-(2-tert-butyl-1H-indol-4-yl)-N-cyanocarbamimidothioate (PubChem CID 90244441) has the molecular formula C15H18N4S and a molecular weight of 286.40 g/mol. Its IUPAC name is methyl N'-(2-tert-butyl-1H-indol-4-yl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(2-tert-butyl-1H-indol-4-yl)-N-cyanocarbamimidothioate
PubChem CID90244441
Molecular FormulaC15H18N4S
Molecular Weight286.40 g/mol
Exact Mass286.13
IUPAC Namemethyl N'-(2-tert-butyl-1H-indol-4-yl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cccc2[nH]c(C(C)(C)C)cc12)NC#N
InChIInChI=1S/C15H18N4S/c1-15(2,3)13-8-10-11(18-13)6-5-7-12(10)19-14(20-4)17-9-16/h5-8,18H,1-4H3,(H,17,19)
InChIKeyZGABJLQKDHZBLR-UHFFFAOYSA-N
XLogP3.89
TPSA63.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 methyl N'-(2-tert-butyl-1H-indol-4-yl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(2-tert-butyl-1H-indol-4-yl)-N-cyanocarbamimidothioate (CID 90244441) is methyl N'-(2-tert-butyl-1H-indol-4-yl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(2-tert-butyl-1H-indol-4-yl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(2-tert-butyl-1H-indol-4-yl)-N-cyanocarbamimidothioate is CS/C(=N\c1cccc2[nH]c(C(C)(C)C)cc12)NC#N.
What is the InChIKey of methyl N'-(2-tert-butyl-1H-indol-4-yl)-N-cyanocarbamimidothioate?
The InChIKey is ZGABJLQKDHZBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4S/c1-15(2,3)13-8-10-11(18-13)6-5-7-12(10)19-14(20-4)17-9-16/h5-8,18H,1-4H3,(H,17,19).
What are the key properties of methyl N'-(2-tert-butyl-1H-indol-4-yl)-N-cyanocarbamimidothioate?
methyl N'-(2-tert-butyl-1H-indol-4-yl)-N-cyanocarbamimidothioate has a molecular weight of 286.40 g/mol, XLogP of 3.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2-tert-butyl-1H-indol-4-yl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 90244441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).