[4-[3-[(4-aminophenyl)methyl]-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfinate

C20H22N3O3S2- — CID 174418560

IUPAC[4-[3-[(4-aminophenyl)methyl]-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfinate
SMILESCCC1SC(C=O)N(Cc2ccc(N)cc2)N=C1c1ccc(CS(=O)[O-])cc1
InChIInChI=1S/C20H23N3O3S2/c1-2-18-20(16-7-3-15(4-8-16)13-28(25)26)22-23(19(12-24)27-18)11-14-5-9-17(21)10-6-14/h3-10,12,18-19H,2,11,13,21H2,1H3,(H,25,26)/p-1
InChIKeyWUFSHVBCZQCMIM-UHFFFAOYSA-M
MW416.55 g/mol
LogP2.90
Rot. Bonds7

About [4-[3-[(4-aminophenyl)methyl]-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfinate

[4-[3-[(4-aminophenyl)methyl]-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfinate (PubChem CID 174418560) has the molecular formula C20H22N3O3S2- and a molecular weight of 416.55 g/mol. Its IUPAC name is [4-[3-[(4-aminophenyl)methyl]-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[3-[(4-aminophenyl)methyl]-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfinate
PubChem CID174418560
Molecular FormulaC20H22N3O3S2-
Molecular Weight416.55 g/mol
Exact Mass416.11
IUPAC Name[4-[3-[(4-aminophenyl)methyl]-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfinate
SMILESCCC1SC(C=O)N(Cc2ccc(N)cc2)N=C1c1ccc(CS(=O)[O-])cc1
InChIInChI=1S/C20H23N3O3S2/c1-2-18-20(16-7-3-15(4-8-16)13-28(25)26)22-23(19(12-24)27-18)11-14-5-9-17(21)10-6-14/h3-10,12,18-19H,2,11,13,21H2,1H3,(H,25,26)/p-1
InChIKeyWUFSHVBCZQCMIM-UHFFFAOYSA-M
XLogP2.90
TPSA98.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4-aminophenyl)methyl]-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfinate?
The IUPAC name of [4-[3-[(4-aminophenyl)methyl]-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfinate (CID 174418560) is [4-[3-[(4-aminophenyl)methyl]-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[3-[(4-aminophenyl)methyl]-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfinate?
The canonical SMILES for [4-[3-[(4-aminophenyl)methyl]-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfinate is CCC1SC(C=O)N(Cc2ccc(N)cc2)N=C1c1ccc(CS(=O)[O-])cc1.
What is the InChIKey of [4-[3-[(4-aminophenyl)methyl]-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfinate?
The InChIKey is WUFSHVBCZQCMIM-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23N3O3S2/c1-2-18-20(16-7-3-15(4-8-16)13-28(25)26)22-23(19(12-24)27-18)11-14-5-9-17(21)10-6-14/h3-10,12,18-19H,2,11,13,21H2,1H3,(H,25,26)/p-1.
What are the key properties of [4-[3-[(4-aminophenyl)methyl]-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfinate?
[4-[3-[(4-aminophenyl)methyl]-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfinate has a molecular weight of 416.55 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(4-aminophenyl)methyl]-6-ethyl-2-formyl-2,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]methanesulfinate is sourced from PubChem (CID 174418560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).