(2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate;hydrochloride

C19H24ClFN2S — CID 16667448

IUPAC(2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate;hydrochloride
SMILESCc1c(C)c(C)c(CS/C(N)=N/c2ccc(F)cc2)c(C)c1C.Cl
InChIInChI=1S/C19H23FN2S.ClH/c1-11-12(2)14(4)18(15(5)13(11)3)10-23-19(21)22-17-8-6-16(20)7-9-17;/h6-9H,10H2,1-5H3,(H2,21,22);1H
InChIKeyGNJJZODKOVVIJA-UHFFFAOYSA-N
MW366.93 g/mol
LogP5.67
Rot. Bonds3

About (2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate;hydrochloride

(2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate;hydrochloride (PubChem CID 16667448) has the molecular formula C19H24ClFN2S and a molecular weight of 366.93 g/mol. Its IUPAC name is (2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate;hydrochloride
PubChem CID16667448
Molecular FormulaC19H24ClFN2S
Molecular Weight366.93 g/mol
Exact Mass366.13
IUPAC Name(2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate;hydrochloride
SMILESCc1c(C)c(C)c(CS/C(N)=N/c2ccc(F)cc2)c(C)c1C.Cl
InChIInChI=1S/C19H23FN2S.ClH/c1-11-12(2)14(4)18(15(5)13(11)3)10-23-19(21)22-17-8-6-16(20)7-9-17;/h6-9H,10H2,1-5H3,(H2,21,22);1H
InChIKeyGNJJZODKOVVIJA-UHFFFAOYSA-N
XLogP5.67
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.93
LogP ≤ 55.67
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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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate;hydrochloride?
The IUPAC name of (2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate;hydrochloride (CID 16667448) is (2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate;hydrochloride.
What is the SMILES notation for (2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate;hydrochloride?
The canonical SMILES for (2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate;hydrochloride is Cc1c(C)c(C)c(CS/C(N)=N/c2ccc(F)cc2)c(C)c1C.Cl.
What is the InChIKey of (2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate;hydrochloride?
The InChIKey is GNJJZODKOVVIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2S.ClH/c1-11-12(2)14(4)18(15(5)13(11)3)10-23-19(21)22-17-8-6-16(20)7-9-17;/h6-9H,10H2,1-5H3,(H2,21,22);1H.
What are the key properties of (2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate;hydrochloride?
(2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate;hydrochloride has a molecular weight of 366.93 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate;hydrochloride is sourced from PubChem (CID 16667448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).