4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-(hydroxymethyl)-6-sulfanyloxane-3,5-diol

C15H20F2N2O4S — CID 145128986

IUPAC4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-(hydroxymethyl)-6-sulfanyloxane-3,5-diol
SMILESCc1cc(/C(N)=C/NC2C(O)C(S)OC(CO)C2O)cc(F)c1F
InChIInChI=1S/C15H20F2N2O4S/c1-6-2-7(3-8(16)11(6)17)9(18)4-19-12-13(21)10(5-20)23-15(24)14(12)22/h2-4,10,12-15,19-22,24H,5,18H2,1H3/b9-4-
InChIKeyNMCIEMXLFKEERR-WTKPLQERSA-N
MW362.40 g/mol
LogP-0.14
Rot. Bonds4

About 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-(hydroxymethyl)-6-sulfanyloxane-3,5-diol

4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-(hydroxymethyl)-6-sulfanyloxane-3,5-diol (PubChem CID 145128986) has the molecular formula C15H20F2N2O4S and a molecular weight of 362.40 g/mol. Its IUPAC name is 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-(hydroxymethyl)-6-sulfanyloxane-3,5-diol.

Molecular Properties

Compound Name4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-(hydroxymethyl)-6-sulfanyloxane-3,5-diol
PubChem CID145128986
Molecular FormulaC15H20F2N2O4S
Molecular Weight362.40 g/mol
Exact Mass362.11
IUPAC Name4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-(hydroxymethyl)-6-sulfanyloxane-3,5-diol
SMILESCc1cc(/C(N)=C/NC2C(O)C(S)OC(CO)C2O)cc(F)c1F
InChIInChI=1S/C15H20F2N2O4S/c1-6-2-7(3-8(16)11(6)17)9(18)4-19-12-13(21)10(5-20)23-15(24)14(12)22/h2-4,10,12-15,19-22,24H,5,18H2,1H3/b9-4-
InChIKeyNMCIEMXLFKEERR-WTKPLQERSA-N
XLogP-0.14
TPSA107.97 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.40
LogP ≤ 5-0.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-(hydroxymethyl)-6-sulfanyloxane-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-(hydroxymethyl)-6-sulfanyloxane-3,5-diol?
The IUPAC name of 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-(hydroxymethyl)-6-sulfanyloxane-3,5-diol (CID 145128986) is 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-(hydroxymethyl)-6-sulfanyloxane-3,5-diol.
What is the SMILES notation for 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-(hydroxymethyl)-6-sulfanyloxane-3,5-diol?
The canonical SMILES for 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-(hydroxymethyl)-6-sulfanyloxane-3,5-diol is Cc1cc(/C(N)=C/NC2C(O)C(S)OC(CO)C2O)cc(F)c1F.
What is the InChIKey of 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-(hydroxymethyl)-6-sulfanyloxane-3,5-diol?
The InChIKey is NMCIEMXLFKEERR-WTKPLQERSA-N. The full InChI is InChI=1S/C15H20F2N2O4S/c1-6-2-7(3-8(16)11(6)17)9(18)4-19-12-13(21)10(5-20)23-15(24)14(12)22/h2-4,10,12-15,19-22,24H,5,18H2,1H3/b9-4-.
What are the key properties of 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-(hydroxymethyl)-6-sulfanyloxane-3,5-diol?
4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-(hydroxymethyl)-6-sulfanyloxane-3,5-diol has a molecular weight of 362.40 g/mol, XLogP of -0.14, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-amino-2-(3,4-difluoro-5-methylphenyl)ethenyl]amino]-2-(hydroxymethyl)-6-sulfanyloxane-3,5-diol is sourced from PubChem (CID 145128986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).