(4-tert-butyl-2,6-dimethylphenyl)methyl N'-benzylcarbamimidothioate

C21H28N2S — CID 8776119

IUPAC(4-tert-butyl-2,6-dimethylphenyl)methyl N'-benzylcarbamimidothioate
SMILESCc1cc(C(C)(C)C)cc(C)c1CS/C(N)=N/Cc1ccccc1
InChIInChI=1S/C21H28N2S/c1-15-11-18(21(3,4)5)12-16(2)19(15)14-24-20(22)23-13-17-9-7-6-8-10-17/h6-12H,13-14H2,1-5H3,(H2,22,23)
InChIKeyBVOVZDDPLGAGMR-UHFFFAOYSA-N
MW340.54 g/mol
LogP5.35
Rot. Bonds4

About (4-tert-butyl-2,6-dimethylphenyl)methyl N'-benzylcarbamimidothioate

(4-tert-butyl-2,6-dimethylphenyl)methyl N'-benzylcarbamimidothioate (PubChem CID 8776119) 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'-benzylcarbamimidothioate.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)methyl N'-benzylcarbamimidothioate
PubChem CID8776119
Molecular FormulaC21H28N2S
Molecular Weight340.54 g/mol
Exact Mass340.20
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)methyl N'-benzylcarbamimidothioate
SMILESCc1cc(C(C)(C)C)cc(C)c1CS/C(N)=N/Cc1ccccc1
InChIInChI=1S/C21H28N2S/c1-15-11-18(21(3,4)5)12-16(2)19(15)14-24-20(22)23-13-17-9-7-6-8-10-17/h6-12H,13-14H2,1-5H3,(H2,22,23)
InChIKeyBVOVZDDPLGAGMR-UHFFFAOYSA-N
XLogP5.35
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.54
LogP ≤ 55.35
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'-(3-methylphenyl)carbamimidothioate
CID 8776569
(4-propan-2-ylphenyl)methyl N'-benzylcarbamimidothioate
CID 8776114
(2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate
CID 8776074
(4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775883
(2,4,6-trimethylphenyl)methyl N'-aminocarbamimidothioate;hydrochloride
CID 163452310
(4-tert-butyl-2,6-dimethylphenyl)methyl N,N'-dimethylcarbamimidothioate
CID 4845278
benzyl N'-[2-(3,4-dimethoxyphenyl)ethyl]carbamimidothioate
CID 8773671
2-[[(R)-benzylsulfinyl]methyl]-5-tert-butyl-1,3-dimethylbenzene
CID 52504942
N'-benzylpropanimidamide
CID 45122449
2-(2-fluorophenoxy)ethyl N'-benzylcarbamimidothioate
CID 8776079
carbamimidoyl N'-benzylcarbamimidothioate;hydrochloride
CID 68882563
benzyl N'-(propan-2-ylideneamino)carbamimidothioate
CID 5385994

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl N'-benzylcarbamimidothioate?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl N'-benzylcarbamimidothioate (CID 8776119) is (4-tert-butyl-2,6-dimethylphenyl)methyl N'-benzylcarbamimidothioate.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)methyl N'-benzylcarbamimidothioate?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)methyl N'-benzylcarbamimidothioate is Cc1cc(C(C)(C)C)cc(C)c1CS/C(N)=N/Cc1ccccc1.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)methyl N'-benzylcarbamimidothioate?
The InChIKey is BVOVZDDPLGAGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2S/c1-15-11-18(21(3,4)5)12-16(2)19(15)14-24-20(22)23-13-17-9-7-6-8-10-17/h6-12H,13-14H2,1-5H3,(H2,22,23).
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)methyl N'-benzylcarbamimidothioate?
(4-tert-butyl-2,6-dimethylphenyl)methyl N'-benzylcarbamimidothioate has a molecular weight of 340.54 g/mol, XLogP of 5.35, 4 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'-benzylcarbamimidothioate is sourced from PubChem (CID 8776119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).