(3,4-difluorophenyl)methyl N'-[(E)-[4-(2-methylpropyl)phenyl]methylideneamino]carbamimidothioate

C19H21F2N3S — CID 43811289

IUPAC(3,4-difluorophenyl)methyl N'-[(E)-[4-(2-methylpropyl)phenyl]methylideneamino]carbamimidothioate
SMILESCC(C)Cc1ccc(/C=N/N=C(\N)SCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H21F2N3S/c1-13(2)9-14-3-5-15(6-4-14)11-23-24-19(22)25-12-16-7-8-17(20)18(21)10-16/h3-8,10-11,13H,9,12H2,1-2H3,(H2,22,24)/b23-11+
InChIKeyAPJFLNBIVCLRMH-FOKLQQMPSA-N
MW361.46 g/mol
LogP4.75
Rot. Bonds6

About (3,4-difluorophenyl)methyl N'-[(E)-[4-(2-methylpropyl)phenyl]methylideneamino]carbamimidothioate

(3,4-difluorophenyl)methyl N'-[(E)-[4-(2-methylpropyl)phenyl]methylideneamino]carbamimidothioate (PubChem CID 43811289) has the molecular formula C19H21F2N3S and a molecular weight of 361.46 g/mol. Its IUPAC name is (3,4-difluorophenyl)methyl N'-[(E)-[4-(2-methylpropyl)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Name(3,4-difluorophenyl)methyl N'-[(E)-[4-(2-methylpropyl)phenyl]methylideneamino]carbamimidothioate
PubChem CID43811289
Molecular FormulaC19H21F2N3S
Molecular Weight361.46 g/mol
Exact Mass361.14
IUPAC Name(3,4-difluorophenyl)methyl N'-[(E)-[4-(2-methylpropyl)phenyl]methylideneamino]carbamimidothioate
SMILESCC(C)Cc1ccc(/C=N/N=C(\N)SCc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C19H21F2N3S/c1-13(2)9-14-3-5-15(6-4-14)11-23-24-19(22)25-12-16-7-8-17(20)18(21)10-16/h3-8,10-11,13H,9,12H2,1-2H3,(H2,22,24)/b23-11+
InChIKeyAPJFLNBIVCLRMH-FOKLQQMPSA-N
XLogP4.75
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
CID 71591151
benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611142
benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate
CID 168611306
3-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]propanoic acid
CID 168612488
1,2-difluoro-4-(2-methylpropyl)benzene;1-fluoro-4-(2-methylpropyl)benzene
CID 157379401
benzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611611
benzyl N'-[[4-(4-ethylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613640
4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]-3-fluorobenzoic acid
CID 168612193
benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613857
benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613311
benzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate
CID 168611244
benzyl N'-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]carbamimidothioate
CID 168611125

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)methyl N'-[(E)-[4-(2-methylpropyl)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of (3,4-difluorophenyl)methyl N'-[(E)-[4-(2-methylpropyl)phenyl]methylideneamino]carbamimidothioate (CID 43811289) is (3,4-difluorophenyl)methyl N'-[(E)-[4-(2-methylpropyl)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for (3,4-difluorophenyl)methyl N'-[(E)-[4-(2-methylpropyl)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for (3,4-difluorophenyl)methyl N'-[(E)-[4-(2-methylpropyl)phenyl]methylideneamino]carbamimidothioate is CC(C)Cc1ccc(/C=N/N=C(\N)SCc2ccc(F)c(F)c2)cc1.
What is the InChIKey of (3,4-difluorophenyl)methyl N'-[(E)-[4-(2-methylpropyl)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is APJFLNBIVCLRMH-FOKLQQMPSA-N. The full InChI is InChI=1S/C19H21F2N3S/c1-13(2)9-14-3-5-15(6-4-14)11-23-24-19(22)25-12-16-7-8-17(20)18(21)10-16/h3-8,10-11,13H,9,12H2,1-2H3,(H2,22,24)/b23-11+.
What are the key properties of (3,4-difluorophenyl)methyl N'-[(E)-[4-(2-methylpropyl)phenyl]methylideneamino]carbamimidothioate?
(3,4-difluorophenyl)methyl N'-[(E)-[4-(2-methylpropyl)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 361.46 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)methyl N'-[(E)-[4-(2-methylpropyl)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 43811289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).