methyl N'-(3-tert-butylsulfanyl-5-tert-butylsulfinylphenyl)-N-cyanocarbamimidothioate

C17H25N3OS3 — CID 90070750

IUPACmethyl N'-(3-tert-butylsulfanyl-5-tert-butylsulfinylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(SC(C)(C)C)cc(S(=O)C(C)(C)C)c1)NC#N
InChIInChI=1S/C17H25N3OS3/c1-16(2,3)23-13-8-12(20-15(22-7)19-11-18)9-14(10-13)24(21)17(4,5)6/h8-10H,1-7H3,(H,19,20)
InChIKeyGORAWUPYDJDBEA-UHFFFAOYSA-N
MW383.61 g/mol
LogP4.90
Rot. Bonds3

About methyl N'-(3-tert-butylsulfanyl-5-tert-butylsulfinylphenyl)-N-cyanocarbamimidothioate

methyl N'-(3-tert-butylsulfanyl-5-tert-butylsulfinylphenyl)-N-cyanocarbamimidothioate (PubChem CID 90070750) has the molecular formula C17H25N3OS3 and a molecular weight of 383.61 g/mol. Its IUPAC name is methyl N'-(3-tert-butylsulfanyl-5-tert-butylsulfinylphenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(3-tert-butylsulfanyl-5-tert-butylsulfinylphenyl)-N-cyanocarbamimidothioate
PubChem CID90070750
Molecular FormulaC17H25N3OS3
Molecular Weight383.61 g/mol
Exact Mass383.12
IUPAC Namemethyl N'-(3-tert-butylsulfanyl-5-tert-butylsulfinylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc(SC(C)(C)C)cc(S(=O)C(C)(C)C)c1)NC#N
InChIInChI=1S/C17H25N3OS3/c1-16(2,3)23-13-8-12(20-15(22-7)19-11-18)9-14(10-13)24(21)17(4,5)6/h8-10H,1-7H3,(H,19,20)
InChIKeyGORAWUPYDJDBEA-UHFFFAOYSA-N
XLogP4.90
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

4-[[(cyanoamino)-methylsulfanylmethylidene]amino]benzenesulfinic acid
CID 169363188
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
[3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-nitrophenyl]boronic acid
CID 169362828
1-tert-butylsulfanyl-3-tert-butylsulfinyl-5-nitrobenzene
CID 86707636
methyl N-cyano-N'-(3,4-dimethylphenyl)carbamimidothioate
CID 3495063
methyl N-cyano-N'-(5-methylthiophen-3-yl)carbamimidothioate
CID 123638316
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-(3,4-dibromophenyl)carbamimidothioate
CID 169360433
methyl N-cyano-N'-(4-hydroxy-3-nitrophenyl)carbamimidothioate
CID 169360136
methyl N-cyano-N'-[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidothioate
CID 90070799
methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate
CID 169361503
methyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate
CID 169362849

Frequently Asked Questions

What is the IUPAC name of methyl N'-(3-tert-butylsulfanyl-5-tert-butylsulfinylphenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(3-tert-butylsulfanyl-5-tert-butylsulfinylphenyl)-N-cyanocarbamimidothioate (CID 90070750) is methyl N'-(3-tert-butylsulfanyl-5-tert-butylsulfinylphenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(3-tert-butylsulfanyl-5-tert-butylsulfinylphenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(3-tert-butylsulfanyl-5-tert-butylsulfinylphenyl)-N-cyanocarbamimidothioate is CS/C(=N\c1cc(SC(C)(C)C)cc(S(=O)C(C)(C)C)c1)NC#N.
What is the InChIKey of methyl N'-(3-tert-butylsulfanyl-5-tert-butylsulfinylphenyl)-N-cyanocarbamimidothioate?
The InChIKey is GORAWUPYDJDBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS3/c1-16(2,3)23-13-8-12(20-15(22-7)19-11-18)9-14(10-13)24(21)17(4,5)6/h8-10H,1-7H3,(H,19,20).
What are the key properties of methyl N'-(3-tert-butylsulfanyl-5-tert-butylsulfinylphenyl)-N-cyanocarbamimidothioate?
methyl N'-(3-tert-butylsulfanyl-5-tert-butylsulfinylphenyl)-N-cyanocarbamimidothioate has a molecular weight of 383.61 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(3-tert-butylsulfanyl-5-tert-butylsulfinylphenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 90070750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).