(4-methylphenyl) N'-(4-fluorophenyl)-N,N-dimethylcarbamimidothioate

C16H17FN2S — CID 134863886

IUPAC(4-methylphenyl) N'-(4-fluorophenyl)-N,N-dimethylcarbamimidothioate
SMILESCc1ccc(S/C(=N/c2ccc(F)cc2)N(C)C)cc1
InChIInChI=1S/C16H17FN2S/c1-12-4-10-15(11-5-12)20-16(19(2)3)18-14-8-6-13(17)7-9-14/h4-11H,1-3H3/b18-16+
InChIKeyPZRMKOCTNVVWCS-FBMGVBCBSA-N
MW288.39 g/mol
LogP4.48
Rot. Bonds2

About (4-methylphenyl) N'-(4-fluorophenyl)-N,N-dimethylcarbamimidothioate

(4-methylphenyl) N'-(4-fluorophenyl)-N,N-dimethylcarbamimidothioate (PubChem CID 134863886) has the molecular formula C16H17FN2S and a molecular weight of 288.39 g/mol. Its IUPAC name is (4-methylphenyl) N'-(4-fluorophenyl)-N,N-dimethylcarbamimidothioate.

Molecular Properties

Compound Name(4-methylphenyl) N'-(4-fluorophenyl)-N,N-dimethylcarbamimidothioate
PubChem CID134863886
Molecular FormulaC16H17FN2S
Molecular Weight288.39 g/mol
Exact Mass288.11
IUPAC Name(4-methylphenyl) N'-(4-fluorophenyl)-N,N-dimethylcarbamimidothioate
SMILESCc1ccc(S/C(=N/c2ccc(F)cc2)N(C)C)cc1
InChIInChI=1S/C16H17FN2S/c1-12-4-10-15(11-5-12)20-16(19(2)3)18-14-8-6-13(17)7-9-14/h4-11H,1-3H3/b18-16+
InChIKeyPZRMKOCTNVVWCS-FBMGVBCBSA-N
XLogP4.48
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.48
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 (4-methylphenyl) N'-(4-fluorophenyl)-N,N-dimethylcarbamimidothioate?
The IUPAC name of (4-methylphenyl) N'-(4-fluorophenyl)-N,N-dimethylcarbamimidothioate (CID 134863886) is (4-methylphenyl) N'-(4-fluorophenyl)-N,N-dimethylcarbamimidothioate.
What is the SMILES notation for (4-methylphenyl) N'-(4-fluorophenyl)-N,N-dimethylcarbamimidothioate?
The canonical SMILES for (4-methylphenyl) N'-(4-fluorophenyl)-N,N-dimethylcarbamimidothioate is Cc1ccc(S/C(=N/c2ccc(F)cc2)N(C)C)cc1.
What is the InChIKey of (4-methylphenyl) N'-(4-fluorophenyl)-N,N-dimethylcarbamimidothioate?
The InChIKey is PZRMKOCTNVVWCS-FBMGVBCBSA-N. The full InChI is InChI=1S/C16H17FN2S/c1-12-4-10-15(11-5-12)20-16(19(2)3)18-14-8-6-13(17)7-9-14/h4-11H,1-3H3/b18-16+.
What are the key properties of (4-methylphenyl) N'-(4-fluorophenyl)-N,N-dimethylcarbamimidothioate?
(4-methylphenyl) N'-(4-fluorophenyl)-N,N-dimethylcarbamimidothioate has a molecular weight of 288.39 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) N'-(4-fluorophenyl)-N,N-dimethylcarbamimidothioate is sourced from PubChem (CID 134863886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).