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

C19H23FN2S — CID 2803536

IUPAC(2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate
SMILESCc1c(C)c(C)c(CS/C(N)=N/c2ccc(F)cc2)c(C)c1C
InChIInChI=1S/C19H23FN2S/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)
InChIKeyAYXYQSADHMSCBT-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.25
Rot. Bonds3

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

(2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate (PubChem CID 2803536) has the molecular formula C19H23FN2S and a molecular weight of 330.47 g/mol. Its IUPAC name is (2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate.

Molecular Properties

Compound Name(2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate
PubChem CID2803536
Molecular FormulaC19H23FN2S
Molecular Weight330.47 g/mol
Exact Mass330.16
IUPAC Name(2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate
SMILESCc1c(C)c(C)c(CS/C(N)=N/c2ccc(F)cc2)c(C)c1C
InChIInChI=1S/C19H23FN2S/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)
InChIKeyAYXYQSADHMSCBT-UHFFFAOYSA-N
XLogP5.25
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.25
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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Related Compounds

2-fluorobenzyl N'-cyano-N-(3-fluorophenyl)carbamimidothioate
CID 1947246
benzyl N-cyano-N'-(3-fluorophenyl)carbamimidothioate
CID 3727516
3-fluorobenzyl N'-cyano-N-(3-fluorophenyl)carbamimidothioate
CID 4563615
1-(4-Cyclohexyl-phenyl)-2-ethyl-isothiourea; hydriodide
CID 10753994
benzyl N'-cyano-N-(4-fluorophenyl)carbamimidothioate
CID 5108539
ethyl N'-(4-cyclohexylphenyl)carbamimidothioate;hydroiodide
CID 45264329
N-(4-fluorophenyl)-5-(4-methylphenyl)-6H-1,3,4-thiadiazin-2-amine
CID 135482423
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
(4S)-4-(5-amino-2-fluorophenyl)-4-methyl-1,3-thiazin-2-amine
CID 68267170
[Amino-[(2,3,4,5,6-pentamethylphenyl)methylsulfanyl]methylidene]-(4-fluorophenyl)azanium chloride
CID 2803535

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate?
The IUPAC name of (2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate (CID 2803536) is (2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate.
What is the SMILES notation for (2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate?
The canonical SMILES for (2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate is Cc1c(C)c(C)c(CS/C(N)=N/c2ccc(F)cc2)c(C)c1C.
What is the InChIKey of (2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate?
The InChIKey is AYXYQSADHMSCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2S/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).
What are the key properties of (2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate?
(2,3,4,5,6-pentamethylphenyl)methyl N'-(4-fluorophenyl)carbamimidothioate has a molecular weight of 330.47 g/mol, XLogP of 5.25, 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 is sourced from PubChem (CID 2803536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).