[amino-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]-(4-fluorophenyl)azanium chloride

C19H24ClFN2S — CID 2803535

IUPAC[amino-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]-(4-fluorophenyl)azanium chloride
SMILESCc1c(C)c(C)c(CS/C(N)=[NH+]/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
LogP0.33
Rot. Bonds3

About [amino-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]-(4-fluorophenyl)azanium chloride

[amino-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]-(4-fluorophenyl)azanium chloride (PubChem CID 2803535) has the molecular formula C19H24ClFN2S and a molecular weight of 366.93 g/mol. Its IUPAC name is [amino-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]-(4-fluorophenyl)azanium chloride.

Molecular Properties

Compound Name[amino-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]-(4-fluorophenyl)azanium chloride
PubChem CID2803535
Molecular FormulaC19H24ClFN2S
Molecular Weight366.93 g/mol
Exact Mass366.13
IUPAC Name[amino-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]-(4-fluorophenyl)azanium chloride
SMILESCc1c(C)c(C)c(CS/C(N)=[NH+]/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
XLogP0.33
TPSA39.99 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.93
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethylbenzyl N-phenylimidothiocarbamate
CID 425829
(3,4-dimethylphenyl)methyl N'-phenylcarbamimidothioate;hydrochloride
CID 24195149
[Amino-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]-(4-fluorophenyl)azanium
CID 4439179
(2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate;hydrochloride
CID 16667448
(2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate
CID 2803536
4-(5-Amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 57627404
(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-6-phenyl-1,3-thiazin-2-amine
CID 58377061
(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 59250673
(4R)-4-(5-amino-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 59374723
(4S)-4-(5-amino-2-fluorophenyl)-4-ethyl-5,6-dihydro-1,3-thiazin-2-amine
CID 69810936
4-(5-Amino-2-fluorophenyl)-4-methyl-6-phenyl-1,3-thiazin-2-amine
CID 76770296
(4R)-4-(5-amino-2-fluorophenyl)-4-methyl-1-thia-3-azaspiro[5.5]undec-2-en-2-amine
CID 89810184

Frequently Asked Questions

What is the IUPAC name of [amino-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]-(4-fluorophenyl)azanium chloride?
The IUPAC name of [amino-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]-(4-fluorophenyl)azanium chloride (CID 2803535) is [amino-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]-(4-fluorophenyl)azanium chloride.
What is the SMILES notation for [amino-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]-(4-fluorophenyl)azanium chloride?
The canonical SMILES for [amino-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]-(4-fluorophenyl)azanium chloride is Cc1c(C)c(C)c(CS/C(N)=[NH+]/c2ccc(F)cc2)c(C)c1C.[Cl-].
What is the InChIKey of [amino-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]-(4-fluorophenyl)azanium chloride?
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 [amino-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]-(4-fluorophenyl)azanium chloride?
[amino-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]-(4-fluorophenyl)azanium chloride has a molecular weight of 366.93 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]-(4-fluorophenyl)azanium chloride is sourced from PubChem (CID 2803535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).