methyl N'-(4-tert-butyl-2-phenylphenyl)-N-cyanocarbamimidothioate

C19H21N3S — CID 169360690

IUPACmethyl N'-(4-tert-butyl-2-phenylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(C(C)(C)C)cc1-c1ccccc1)NC#N
InChIInChI=1S/C19H21N3S/c1-19(2,3)15-10-11-17(22-18(23-4)21-13-20)16(12-15)14-8-6-5-7-9-14/h5-12H,1-4H3,(H,21,22)
InChIKeyXSIKOONZLDAWKJ-UHFFFAOYSA-N
MW323.47 g/mol
LogP5.07
Rot. Bonds2

About methyl N'-(4-tert-butyl-2-phenylphenyl)-N-cyanocarbamimidothioate

methyl N'-(4-tert-butyl-2-phenylphenyl)-N-cyanocarbamimidothioate (PubChem CID 169360690) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is methyl N'-(4-tert-butyl-2-phenylphenyl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(4-tert-butyl-2-phenylphenyl)-N-cyanocarbamimidothioate
PubChem CID169360690
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC Namemethyl N'-(4-tert-butyl-2-phenylphenyl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1ccc(C(C)(C)C)cc1-c1ccccc1)NC#N
InChIInChI=1S/C19H21N3S/c1-19(2,3)15-10-11-17(22-18(23-4)21-13-20)16(12-15)14-8-6-5-7-9-14/h5-12H,1-4H3,(H,21,22)
InChIKeyXSIKOONZLDAWKJ-UHFFFAOYSA-N
XLogP5.07
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.47
LogP ≤ 55.07
H-Bond Donors ≤ 51
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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Related Compounds

methyl N-cyano-N'-[2-[4-(trifluoromethoxy)phenyl]phenyl]carbamimidothioate
CID 169363360
methyl N-cyano-N'-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]carbamimidothioate
CID 169361503
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(2-phenylanilino)benzoic acid
CID 169364570
methyl N-cyano-N'-[4-(2-methylphenyl)phenyl]carbamimidothioate
CID 169361473
methyl N'-(2-tert-butyl-1H-indol-4-yl)-N-cyanocarbamimidothioate
CID 90244441
2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-hydroxybenzoic acid
CID 169364808
methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate
CID 169364495
methyl N-cyano-N'-[2-fluoro-4-(trifluoromethylsulfanyl)phenyl]carbamimidothioate
CID 169364190
methyl N-cyano-N'-[2-[[4-(trifluoromethyl)benzoyl]amino]phenyl]carbamimidothioate
CID 169363226
methyl N-cyano-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamimidothioate
CID 169360715
methyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate
CID 169360720
[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-5-fluorophenyl]boronic acid
CID 169363934

Frequently Asked Questions

What is the IUPAC name of methyl N'-(4-tert-butyl-2-phenylphenyl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(4-tert-butyl-2-phenylphenyl)-N-cyanocarbamimidothioate (CID 169360690) is methyl N'-(4-tert-butyl-2-phenylphenyl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(4-tert-butyl-2-phenylphenyl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(4-tert-butyl-2-phenylphenyl)-N-cyanocarbamimidothioate is CS/C(=N\c1ccc(C(C)(C)C)cc1-c1ccccc1)NC#N.
What is the InChIKey of methyl N'-(4-tert-butyl-2-phenylphenyl)-N-cyanocarbamimidothioate?
The InChIKey is XSIKOONZLDAWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c1-19(2,3)15-10-11-17(22-18(23-4)21-13-20)16(12-15)14-8-6-5-7-9-14/h5-12H,1-4H3,(H,21,22).
What are the key properties of methyl N'-(4-tert-butyl-2-phenylphenyl)-N-cyanocarbamimidothioate?
methyl N'-(4-tert-butyl-2-phenylphenyl)-N-cyanocarbamimidothioate has a molecular weight of 323.47 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(4-tert-butyl-2-phenylphenyl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169360690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).