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

C16H26N2S — CID 4845278

IUPAC(4-tert-butyl-2,6-dimethylphenyl)methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C16H26N2S/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-19-15(17-6)18-7/h8-9H,10H2,1-7H3,(H,17,18)
InChIKeyHWTQWFXQPWYHNZ-UHFFFAOYSA-N
MW278.46 g/mol
LogP4.04
Rot. Bonds2

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

(4-tert-butyl-2,6-dimethylphenyl)methyl N,N'-dimethylcarbamimidothioate (PubChem CID 4845278) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is (4-tert-butyl-2,6-dimethylphenyl)methyl N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Name(4-tert-butyl-2,6-dimethylphenyl)methyl N,N'-dimethylcarbamimidothioate
PubChem CID4845278
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name(4-tert-butyl-2,6-dimethylphenyl)methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C16H26N2S/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-19-15(17-6)18-7/h8-9H,10H2,1-7H3,(H,17,18)
InChIKeyHWTQWFXQPWYHNZ-UHFFFAOYSA-N
XLogP4.04
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 54.04
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
(4-tert-butyl-2,6-dimethylphenyl)methyl N'-[(2S)-1-methoxypropan-2-yl]carbamimidothioate
CID 8775883
(4-tert-butyl-2,6-dimethylphenyl)methyl N'-(3-methylphenyl)carbamimidothioate
CID 8776569
2-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]propan-1-ol
CID 112695464
1-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-1,3-dimethylurea
CID 115169248
5-tert-butyl-2-[(4-tert-butyl-2-iodo-6-methylphenyl)methyl]-1-iodo-3-methylbenzene
CID 21043173
1-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]butan-2-amine
CID 66230785
1-[(4-tert-butyl-2,6-dimethylphenyl)methylamino]-2-methylpropan-2-ol
CID 96666593
2-(4-tert-butyl-2,6-dimethylphenyl)ethanimidate
CID 18794193
(2,4,6-trimethylphenyl)methyl N'-aminocarbamimidothioate;hydrochloride
CID 163452310
1-(4-tert-butyl-2,6-dimethylphenyl)butan-2-ol
CID 60798417
1,5-ditert-butyl-2-[3-(2,4-ditert-butyl-6-methylphenyl)propyl]-3-methylbenzene
CID 174153590

Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl N,N'-dimethylcarbamimidothioate?
The IUPAC name of (4-tert-butyl-2,6-dimethylphenyl)methyl N,N'-dimethylcarbamimidothioate (CID 4845278) is (4-tert-butyl-2,6-dimethylphenyl)methyl N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for (4-tert-butyl-2,6-dimethylphenyl)methyl N,N'-dimethylcarbamimidothioate?
The canonical SMILES for (4-tert-butyl-2,6-dimethylphenyl)methyl N,N'-dimethylcarbamimidothioate is C/N=C(\NC)SCc1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of (4-tert-butyl-2,6-dimethylphenyl)methyl N,N'-dimethylcarbamimidothioate?
The InChIKey is HWTQWFXQPWYHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-19-15(17-6)18-7/h8-9H,10H2,1-7H3,(H,17,18).
What are the key properties of (4-tert-butyl-2,6-dimethylphenyl)methyl N,N'-dimethylcarbamimidothioate?
(4-tert-butyl-2,6-dimethylphenyl)methyl N,N'-dimethylcarbamimidothioate has a molecular weight of 278.46 g/mol, XLogP of 4.04, 2 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,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 4845278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).