(2,4,6-trimethylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate

C18H22N2S — CID 134851979

IUPAC(2,4,6-trimethylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate
SMILESCc1cc(C)c(S/C(=N/c2ccccc2)N(C)C)c(C)c1
InChIInChI=1S/C18H22N2S/c1-13-11-14(2)17(15(3)12-13)21-18(20(4)5)19-16-9-7-6-8-10-16/h6-12H,1-5H3/b19-18+
InChIKeyILSTYDDMAQNRBS-VHEBQXMUSA-N
MW298.45 g/mol
LogP4.95
Rot. Bonds2

About (2,4,6-trimethylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate

(2,4,6-trimethylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate (PubChem CID 134851979) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate
PubChem CID134851979
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC Name(2,4,6-trimethylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate
SMILESCc1cc(C)c(S/C(=N/c2ccccc2)N(C)C)c(C)c1
InChIInChI=1S/C18H22N2S/c1-13-11-14(2)17(15(3)12-13)21-18(20(4)5)19-16-9-7-6-8-10-16/h6-12H,1-5H3/b19-18+
InChIKeyILSTYDDMAQNRBS-VHEBQXMUSA-N
XLogP4.95
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.95
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate?
The IUPAC name of (2,4,6-trimethylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate (CID 134851979) is (2,4,6-trimethylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate.
What is the SMILES notation for (2,4,6-trimethylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate?
The canonical SMILES for (2,4,6-trimethylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate is Cc1cc(C)c(S/C(=N/c2ccccc2)N(C)C)c(C)c1.
What is the InChIKey of (2,4,6-trimethylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate?
The InChIKey is ILSTYDDMAQNRBS-VHEBQXMUSA-N. The full InChI is InChI=1S/C18H22N2S/c1-13-11-14(2)17(15(3)12-13)21-18(20(4)5)19-16-9-7-6-8-10-16/h6-12H,1-5H3/b19-18+.
What are the key properties of (2,4,6-trimethylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate?
(2,4,6-trimethylphenyl) N,N-dimethyl-N'-phenylcarbamimidothioate has a molecular weight of 298.45 g/mol, XLogP of 4.95, 2 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-dimethyl-N'-phenylcarbamimidothioate is sourced from PubChem (CID 134851979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).