(2,4,6-trimethylphenyl) N,N-dimethylcarbamodithioate

C12H17NS2 — CID 86082734

IUPAC(2,4,6-trimethylphenyl) N,N-dimethylcarbamodithioate
SMILESCc1cc(C)c(SC(=S)N(C)C)c(C)c1
InChIInChI=1S/C12H17NS2/c1-8-6-9(2)11(10(3)7-8)15-12(14)13(4)5/h6-7H,1-5H3
InChIKeyIRJIHHYEOFGALR-UHFFFAOYSA-N
MW239.41 g/mol
LogP3.55
Rot. Bonds1

About (2,4,6-trimethylphenyl) N,N-dimethylcarbamodithioate

(2,4,6-trimethylphenyl) N,N-dimethylcarbamodithioate (PubChem CID 86082734) has the molecular formula C12H17NS2 and a molecular weight of 239.41 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) N,N-dimethylcarbamodithioate
PubChem CID86082734
Molecular FormulaC12H17NS2
Molecular Weight239.41 g/mol
Exact Mass239.08
IUPAC Name(2,4,6-trimethylphenyl) N,N-dimethylcarbamodithioate
SMILESCc1cc(C)c(SC(=S)N(C)C)c(C)c1
InChIInChI=1S/C12H17NS2/c1-8-6-9(2)11(10(3)7-8)15-12(14)13(4)5/h6-7H,1-5H3
InChIKeyIRJIHHYEOFGALR-UHFFFAOYSA-N
XLogP3.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(trifluoromethyl)phenyl] N,N-dimethylcarbamodithioate
CID 58219874
(4-methylsulfanylphenyl)methyl N,N-diethylcarbamodithioate
CID 132014423
Benzene, 1,3,5-trimethyl-2-(methylthio)-
CID 11084258
[4-(trifluoromethyl)phenyl] N,N-dimethylcarbamodithioate
CID 155936768
Carbamodithioic acid, dimethyl-, 4-methylphenyl ester
CID 11805987
2-[(1,1-Dimethylethyl)thio]-1,3,5-trimethylbenzene
CID 12386941
(4-methylphenyl) N,N-diethylcarbamodithioate
CID 13816617
Thiocyanic acid, 2,4,6-trimethylphenyl ester
CID 4382686
S-(2,4,6-trimethylphenyl) N,N-dimethylcarbamothioate
CID 13914314
(2-methylphenyl) N,N-dimethylcarbamodithioate
CID 15103810
(3-methylphenyl) N,N-dimethylcarbamodithioate
CID 15103812
(4-butylphenyl) N,N-dimethylcarbamodithioate
CID 134852687

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) N,N-dimethylcarbamodithioate?
The IUPAC name of (2,4,6-trimethylphenyl) N,N-dimethylcarbamodithioate (CID 86082734) is (2,4,6-trimethylphenyl) N,N-dimethylcarbamodithioate.
What is the SMILES notation for (2,4,6-trimethylphenyl) N,N-dimethylcarbamodithioate?
The canonical SMILES for (2,4,6-trimethylphenyl) N,N-dimethylcarbamodithioate is Cc1cc(C)c(SC(=S)N(C)C)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) N,N-dimethylcarbamodithioate?
The InChIKey is IRJIHHYEOFGALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS2/c1-8-6-9(2)11(10(3)7-8)15-12(14)13(4)5/h6-7H,1-5H3.
What are the key properties of (2,4,6-trimethylphenyl) N,N-dimethylcarbamodithioate?
(2,4,6-trimethylphenyl) N,N-dimethylcarbamodithioate has a molecular weight of 239.41 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) N,N-dimethylcarbamodithioate is sourced from PubChem (CID 86082734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).