(2,4-dimethylphenyl)methyl N,N-dimethylcarbamodithioate

C12H17NS2 — CID 121001692

IUPAC(2,4-dimethylphenyl)methyl N,N-dimethylcarbamodithioate
SMILESCc1ccc(CSC(=S)N(C)C)c(C)c1
InChIInChI=1S/C12H17NS2/c1-9-5-6-11(10(2)7-9)8-15-12(14)13(3)4/h5-7H,8H2,1-4H3
InChIKeyXFQYXMSSSNJIRR-UHFFFAOYSA-N
MW239.41 g/mol
LogP3.38
Rot. Bonds2

About (2,4-dimethylphenyl)methyl N,N-dimethylcarbamodithioate

(2,4-dimethylphenyl)methyl N,N-dimethylcarbamodithioate (PubChem CID 121001692) has the molecular formula C12H17NS2 and a molecular weight of 239.41 g/mol. Its IUPAC name is (2,4-dimethylphenyl)methyl N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name(2,4-dimethylphenyl)methyl N,N-dimethylcarbamodithioate
PubChem CID121001692
Molecular FormulaC12H17NS2
Molecular Weight239.41 g/mol
Exact Mass239.08
IUPAC Name(2,4-dimethylphenyl)methyl N,N-dimethylcarbamodithioate
SMILESCc1ccc(CSC(=S)N(C)C)c(C)c1
InChIInChI=1S/C12H17NS2/c1-9-5-6-11(10(2)7-9)8-15-12(14)13(3)4/h5-7H,8H2,1-4H3
InChIKeyXFQYXMSSSNJIRR-UHFFFAOYSA-N
XLogP3.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.41
LogP ≤ 53.38
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-(2,4-dimethylphenyl)ethanethioamide
CID 82075040
2-[2-(2,4-dimethylphenyl)ethyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111075828
2-[(2,4-dimethylphenyl)methylsulfanyl]ethanamine
CID 82158205
4-[(2,4-dimethylphenyl)methyl]-N,N,3-trimethylaniline
CID 58536659
2-(2,4-dimethylphenyl)-N-iodo-N-methylethanamine
CID 166117253
O-[[3-(dimethylcarbamothioylsulfanylmethyl)-4-hydroxy-2,5-dimethylphenyl]methyl] N,N-dimethylcarbamothioate
CID 88805763
1-ethyl-2,4-dimethylbenzene;propane
CID 143347602
1-amino-4-(2,4-dimethylphenyl)butan-2-one
CID 82281462
2-(2,4-dimethylphenyl)ethyl-methylcarbamic acid
CID 115171227
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
N-[2-(2,4-dimethylphenyl)ethyl]-N-methyl-3-oxobutanamide
CID 115176598
5-(2,4-dimethylphenyl)-N-methylpentanehydrazide
CID 116845214

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl)methyl N,N-dimethylcarbamodithioate?
The IUPAC name of (2,4-dimethylphenyl)methyl N,N-dimethylcarbamodithioate (CID 121001692) is (2,4-dimethylphenyl)methyl N,N-dimethylcarbamodithioate.
What is the SMILES notation for (2,4-dimethylphenyl)methyl N,N-dimethylcarbamodithioate?
The canonical SMILES for (2,4-dimethylphenyl)methyl N,N-dimethylcarbamodithioate is Cc1ccc(CSC(=S)N(C)C)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl)methyl N,N-dimethylcarbamodithioate?
The InChIKey is XFQYXMSSSNJIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS2/c1-9-5-6-11(10(2)7-9)8-15-12(14)13(3)4/h5-7H,8H2,1-4H3.
What are the key properties of (2,4-dimethylphenyl)methyl N,N-dimethylcarbamodithioate?
(2,4-dimethylphenyl)methyl N,N-dimethylcarbamodithioate has a molecular weight of 239.41 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl)methyl N,N-dimethylcarbamodithioate is sourced from PubChem (CID 121001692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).