[4-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] methanesulfonate

C16H16FN3O4S2 — CID 2725362

IUPAC[4-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1cc(C=NNC(=S)Nc2ccc(F)cc2)ccc1OS(C)(=O)=O
InChIInChI=1S/C16H16FN3O4S2/c1-23-15-9-11(3-8-14(15)24-26(2,21)22)10-18-20-16(25)19-13-6-4-12(17)5-7-13/h3-10H,1-2H3,(H2,19,20,25)
InChIKeyPDCCWTZTFJXSDQ-UHFFFAOYSA-N
MW397.45 g/mol
LogP2.49
Rot. Bonds6

About [4-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] methanesulfonate

[4-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 2725362) has the molecular formula C16H16FN3O4S2 and a molecular weight of 397.45 g/mol. Its IUPAC name is [4-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID2725362
Molecular FormulaC16H16FN3O4S2
Molecular Weight397.45 g/mol
Exact Mass397.06
IUPAC Name[4-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCOc1cc(C=NNC(=S)Nc2ccc(F)cc2)ccc1OS(C)(=O)=O
InChIInChI=1S/C16H16FN3O4S2/c1-23-15-9-11(3-8-14(15)24-26(2,21)22)10-18-20-16(25)19-13-6-4-12(17)5-7-13/h3-10H,1-2H3,(H2,19,20,25)
InChIKeyPDCCWTZTFJXSDQ-UHFFFAOYSA-N
XLogP2.49
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-Methoxybenzaldehyde N-phenylthiosemicarbazone
CID 9554711
1,3-Benzodioxole-5-carbaldehyde N-(3-methylphenyl)thiosemicarbazone
CID 6875631
4-Hydroxy-3-methoxybenzaldehyde N-phenylthiosemicarbazone
CID 135441799
2-Hydroxy-3-methoxybenzaldehyde N-phenylthiosemicarbazone
CID 135480447
3-(3,4-Dimethoxyphenyl)-1-{[(4-fluorophenyl)methylidene]amino}thiourea
CID 6903175
1-[3-(dimethylsulfamoyl)phenyl]-3-[(E)-(3-methoxyphenyl)methylideneamino]thiourea
CID 9645239
1-[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-3-(4-fluorophenyl)thiourea
CID 9661641
1-[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]-3-phenylthiourea
CID 54764499
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 135472954
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 6902281
[2-methoxy-4-[(E)-(phenylcarbamoylhydrazinylidene)methyl]phenyl] acetate
CID 6870979
3,4,5-Trimethoxybenzaldehyde N-phenylthiosemicarbazone
CID 7575253

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [4-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] methanesulfonate (CID 2725362) is [4-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [4-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [4-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] methanesulfonate is COc1cc(C=NNC(=S)Nc2ccc(F)cc2)ccc1OS(C)(=O)=O.
What is the InChIKey of [4-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is PDCCWTZTFJXSDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4S2/c1-23-15-9-11(3-8-14(15)24-26(2,21)22)10-18-20-16(25)19-13-6-4-12(17)5-7-13/h3-10H,1-2H3,(H2,19,20,25).
What are the key properties of [4-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] methanesulfonate?
[4-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] methanesulfonate has a molecular weight of 397.45 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-fluorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 2725362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).