[(E)-1-[3-(2,4-difluorophenoxy)-4-(methanesulfonamido)phenyl]ethylideneamino]thiourea

C16H16F2N4O3S2 — CID 11742516

IUPAC[(E)-1-[3-(2,4-difluorophenoxy)-4-(methanesulfonamido)phenyl]ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1
InChIInChI=1S/C16H16F2N4O3S2/c1-9(20-21-16(19)26)10-3-5-13(22-27(2,23)24)15(7-10)25-14-6-4-11(17)8-12(14)18/h3-8,22H,1-2H3,(H3,19,21,26)/b20-9+
InChIKeyYYNMDZNDGDYCTD-AWQFTUOYSA-N
MW414.46 g/mol
LogP2.69
Rot. Bonds6

About [(E)-1-[3-(2,4-difluorophenoxy)-4-(methanesulfonamido)phenyl]ethylideneamino]thiourea

[(E)-1-[3-(2,4-difluorophenoxy)-4-(methanesulfonamido)phenyl]ethylideneamino]thiourea (PubChem CID 11742516) has the molecular formula C16H16F2N4O3S2 and a molecular weight of 414.46 g/mol. Its IUPAC name is [(E)-1-[3-(2,4-difluorophenoxy)-4-(methanesulfonamido)phenyl]ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-[3-(2,4-difluorophenoxy)-4-(methanesulfonamido)phenyl]ethylideneamino]thiourea
PubChem CID11742516
Molecular FormulaC16H16F2N4O3S2
Molecular Weight414.46 g/mol
Exact Mass414.06
IUPAC Name[(E)-1-[3-(2,4-difluorophenoxy)-4-(methanesulfonamido)phenyl]ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1
InChIInChI=1S/C16H16F2N4O3S2/c1-9(20-21-16(19)26)10-3-5-13(22-27(2,23)24)15(7-10)25-14-6-4-11(17)8-12(14)18/h3-8,22H,1-2H3,(H3,19,21,26)/b20-9+
InChIKeyYYNMDZNDGDYCTD-AWQFTUOYSA-N
XLogP2.69
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-difluorophenoxy)-4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]methanesulfonamide
CID 10316217
3-(2,4-difluorophenoxy)-N'-hydroxy-4-(methanesulfonamido)benzenecarboximidamide
CID 19850887
3-(2,4-difluorophenoxy)-4-(methanesulfonamido)benzoic acid
CID 10472595
3-(2,4-difluorophenoxy)-4-(methanesulfonamido)-N-methylbenzamide
CID 10316216
3-(2,4-difluorophenoxy)-4-(methanesulfonamido)-N,N-dimethylbenzamide
CID 10317066
N-[2-(2,4-difluorophenoxy)-4-methylphenyl]methanesulfonamide
CID 10358200
[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 5355637
[(E)-1-(4-fluorophenyl)ethylideneamino]thiourea
CID 5397680
(2R)-2-[3-(2,4-difluorophenoxy)-4-(methanesulfonamido)phenyl]-2-hydroxyacetic acid
CID 10738085
[1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea
CID 77059894
[(E)-1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea
CID 139080292
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 3543843

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[3-(2,4-difluorophenoxy)-4-(methanesulfonamido)phenyl]ethylideneamino]thiourea?
The IUPAC name of [(E)-1-[3-(2,4-difluorophenoxy)-4-(methanesulfonamido)phenyl]ethylideneamino]thiourea (CID 11742516) is [(E)-1-[3-(2,4-difluorophenoxy)-4-(methanesulfonamido)phenyl]ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-[3-(2,4-difluorophenoxy)-4-(methanesulfonamido)phenyl]ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-[3-(2,4-difluorophenoxy)-4-(methanesulfonamido)phenyl]ethylideneamino]thiourea is C/C(=N\NC(N)=S)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1.
What is the InChIKey of [(E)-1-[3-(2,4-difluorophenoxy)-4-(methanesulfonamido)phenyl]ethylideneamino]thiourea?
The InChIKey is YYNMDZNDGDYCTD-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H16F2N4O3S2/c1-9(20-21-16(19)26)10-3-5-13(22-27(2,23)24)15(7-10)25-14-6-4-11(17)8-12(14)18/h3-8,22H,1-2H3,(H3,19,21,26)/b20-9+.
What are the key properties of [(E)-1-[3-(2,4-difluorophenoxy)-4-(methanesulfonamido)phenyl]ethylideneamino]thiourea?
[(E)-1-[3-(2,4-difluorophenoxy)-4-(methanesulfonamido)phenyl]ethylideneamino]thiourea has a molecular weight of 414.46 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[3-(2,4-difluorophenoxy)-4-(methanesulfonamido)phenyl]ethylideneamino]thiourea is sourced from PubChem (CID 11742516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).