(4-tert-butyl-2,6-dimethylphenyl)methyl N'-(3-methylphenyl)carbamimidothioate

C21H28N2S — CID 8776569

IUPAC(4-tert-butyl-2,6-dimethylphenyl)methyl N'-(3-methylphenyl)carbamimidothioate
SMILESCc1cccc(/N=C(\N)SCc2c(C)cc(C(C)(C)C)cc2C)c1
InChIInChI=1S/C21H28N2S/c1-14-8-7-9-18(10-14)23-20(22)24-13-19-15(2)11-17(12-16(19)3)21(4,5)6/h7-12H,13H2,1-6H3,(H2,22,23)
InChIKeyZAJJAFOUFYZARL-UHFFFAOYSA-N
MW340.54 g/mol
LogP5.79
Rot. Bonds3

About (4-tert-butyl-2,6-dimethylphenyl)methyl N'-(3-methylphenyl)carbamimidothioate

(4-tert-butyl-2,6-dimethylphenyl)methyl N'-(3-methylphenyl)carbamimidothioate (PubChem CID 8776569) has the molecular formula C21H28N2S and a molecular weight of 340.54 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)methyl N'-(3-methylphenyl)carbamimidothioate.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)methyl N'-(3-methylphenyl)carbamimidothioate
PubChem CID8776569
Molecular FormulaC21H28N2S
Molecular Weight340.54 g/mol
Exact Mass340.20
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)methyl N'-(3-methylphenyl)carbamimidothioate
SMILESCc1cccc(/N=C(\N)SCc2c(C)cc(C(C)(C)C)cc2C)c1
InChIInChI=1S/C21H28N2S/c1-14-8-7-9-18(10-14)23-20(22)24-13-19-15(2)11-17(12-16(19)3)21(4,5)6/h7-12H,13H2,1-6H3,(H2,22,23)
InChIKeyZAJJAFOUFYZARL-UHFFFAOYSA-N
XLogP5.79
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.54
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butyl-2,6-dimethylphenyl)methyl N'-benzylcarbamimidothioate
CID 8776119
2-(4-chlorophenoxy)ethyl N'-(3-methylphenyl)carbamimidothioate
CID 8776546
(4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775883
(6-fluoroquinolin-8-yl)methyl N'-(3-methylphenyl)carbamimidothioate;hydrochloride
CID 71897161
(2,4,6-trimethylphenyl)methyl N'-aminocarbamimidothioate;hydrochloride
CID 163452310
2-methylpropyl N'-(3,5-dimethylphenyl)carbamimidothioate
CID 8775455
[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl N'-[3-(trifluoromethyl)phenyl]carbamimidothioate
CID 72724760
bis(2-(3-methylphenyl)guanidine);sulfuric acid
CID 131842572
(4-tert-butyl-2,6-dimethylphenyl)methyl N,N'-dimethylcarbamimidothioate
CID 4845278
(2-chloro-6-fluorophenyl)methyl N'-(3-methoxyphenyl)carbamimidothioate
CID 8776419
N-(3-methylphenyl)butan-2-imine
CID 54385818
(4-propan-2-ylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate
CID 8776676

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl N'-(3-methylphenyl)carbamimidothioate?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl N'-(3-methylphenyl)carbamimidothioate (CID 8776569) is (4-tert-butyl-2,6-dimethylphenyl)methyl N'-(3-methylphenyl)carbamimidothioate.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)methyl N'-(3-methylphenyl)carbamimidothioate?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)methyl N'-(3-methylphenyl)carbamimidothioate is Cc1cccc(/N=C(\N)SCc2c(C)cc(C(C)(C)C)cc2C)c1.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)methyl N'-(3-methylphenyl)carbamimidothioate?
The InChIKey is ZAJJAFOUFYZARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2S/c1-14-8-7-9-18(10-14)23-20(22)24-13-19-15(2)11-17(12-16(19)3)21(4,5)6/h7-12H,13H2,1-6H3,(H2,22,23).
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)methyl N'-(3-methylphenyl)carbamimidothioate?
(4-tert-butyl-2,6-dimethylphenyl)methyl N'-(3-methylphenyl)carbamimidothioate has a molecular weight of 340.54 g/mol, XLogP of 5.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-2,6-dimethylphenyl)methyl N'-(3-methylphenyl)carbamimidothioate is sourced from PubChem (CID 8776569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).