bis(4-fluorophenyl)methyl N'-(3-methylbutyl)carbamimidothioate

C19H22F2N2S — CID 8775898

IUPACbis(4-fluorophenyl)methyl N'-(3-methylbutyl)carbamimidothioate
SMILESCC(C)CC/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H22F2N2S/c1-13(2)11-12-23-19(22)24-18(14-3-7-16(20)8-4-14)15-5-9-17(21)10-6-15/h3-10,13,18H,11-12H2,1-2H3,(H2,22,23)
InChIKeyUPAJJYREGMQXMG-UHFFFAOYSA-N
MW348.46 g/mol
LogP5.15
Rot. Bonds6

About bis(4-fluorophenyl)methyl N'-(3-methylbutyl)carbamimidothioate

bis(4-fluorophenyl)methyl N'-(3-methylbutyl)carbamimidothioate (PubChem CID 8775898) has the molecular formula C19H22F2N2S and a molecular weight of 348.46 g/mol. Its IUPAC name is bis(4-fluorophenyl)methyl N'-(3-methylbutyl)carbamimidothioate.

Molecular Properties

Compound Namebis(4-fluorophenyl)methyl N'-(3-methylbutyl)carbamimidothioate
PubChem CID8775898
Molecular FormulaC19H22F2N2S
Molecular Weight348.46 g/mol
Exact Mass348.15
IUPAC Namebis(4-fluorophenyl)methyl N'-(3-methylbutyl)carbamimidothioate
SMILESCC(C)CC/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C19H22F2N2S/c1-13(2)11-12-23-19(22)24-18(14-3-7-16(20)8-4-14)15-5-9-17(21)10-6-15/h3-10,13,18H,11-12H2,1-2H3,(H2,22,23)
InChIKeyUPAJJYREGMQXMG-UHFFFAOYSA-N
XLogP5.15
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.46
LogP ≤ 55.15
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

4-(3,4-Difluorophenyl)-6-phenyl-4 h-1,3-thiazin-2-amine
CID 129874407
methyl N-[bis(4-fluorophenyl)methyl]imidothiocarbamate
CID 6341940
methyl N'-[3,3-bis(4-fluorophenyl)butyl]carbamimidothioate
CID 19861111
methyl N'-[3-(4-fluorophenyl)-3-phenylbutyl]carbamimidothioate
CID 19861131
(4R)-5-(3-fluorophenyl)-4-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 70299695
(4R)-5-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 70299762
(4R)-5-(2-fluorophenyl)-4-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 70301613
[2-[4-(2-fluorophenyl)phenyl]-2-iminoethyl] N'-methylcarbamimidothioate
CID 88999045
[2-(2,3-difluorophenyl)cyclohexen-1-yl]methyl N'-methylcarbamimidothioate
CID 89029161
2-[3-[3,5-difluoro-4-[[5-(4-methylphenyl)-3-propan-2-yl-4H-azepin-7-yl]sulfanylmethyl]phenyl]propyl]guanidine
CID 91585642
5-(4-Fluorophenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 123344086
benzyl N'-benzylcarbamimidothioate
CID 3056805

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)methyl N'-(3-methylbutyl)carbamimidothioate?
The IUPAC name of bis(4-fluorophenyl)methyl N'-(3-methylbutyl)carbamimidothioate (CID 8775898) is bis(4-fluorophenyl)methyl N'-(3-methylbutyl)carbamimidothioate.
What is the SMILES notation for bis(4-fluorophenyl)methyl N'-(3-methylbutyl)carbamimidothioate?
The canonical SMILES for bis(4-fluorophenyl)methyl N'-(3-methylbutyl)carbamimidothioate is CC(C)CC/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of bis(4-fluorophenyl)methyl N'-(3-methylbutyl)carbamimidothioate?
The InChIKey is UPAJJYREGMQXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2S/c1-13(2)11-12-23-19(22)24-18(14-3-7-16(20)8-4-14)15-5-9-17(21)10-6-15/h3-10,13,18H,11-12H2,1-2H3,(H2,22,23).
What are the key properties of bis(4-fluorophenyl)methyl N'-(3-methylbutyl)carbamimidothioate?
bis(4-fluorophenyl)methyl N'-(3-methylbutyl)carbamimidothioate has a molecular weight of 348.46 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)methyl N'-(3-methylbutyl)carbamimidothioate is sourced from PubChem (CID 8775898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).