N-(diaminomethylidene)-8-[2-(hydroxy-dimethyl-oxo-λ6-sulfanyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide

C20H23N3O3S — CID 146033407

IUPACN-(diaminomethylidene)-8-[2-(hydroxy-dimethyl-oxo-λ6-sulfanyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide
SMILESCS(C)(=O)(O)c1ccccc1C1=CCCc2ccc(C(=O)N=C(N)N)cc21
InChIInChI=1S/C20H23N3O3S/c1-27(2,25,26)18-9-4-3-7-16(18)15-8-5-6-13-10-11-14(12-17(13)15)19(24)23-20(21)22/h3-4,7-12H,5-6H2,1-2H3,(H,25,26)(H4,21,22,23,24)
InChIKeyJDLVMEQQUDUMSF-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.39
Rot. Bonds3

About N-(diaminomethylidene)-8-[2-(hydroxy-dimethyl-oxo-λ6-sulfanyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide

N-(diaminomethylidene)-8-[2-(hydroxy-dimethyl-oxo-λ6-sulfanyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide (PubChem CID 146033407) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-(diaminomethylidene)-8-[2-(hydroxy-dimethyl-oxo-λ6-sulfanyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-8-[2-(hydroxy-dimethyl-oxo-λ6-sulfanyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide
PubChem CID146033407
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-(diaminomethylidene)-8-[2-(hydroxy-dimethyl-oxo-λ6-sulfanyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide
SMILESCS(C)(=O)(O)c1ccccc1C1=CCCc2ccc(C(=O)N=C(N)N)cc21
InChIInChI=1S/C20H23N3O3S/c1-27(2,25,26)18-9-4-3-7-16(18)15-8-5-6-13-10-11-14(12-17(13)15)19(24)23-20(21)22/h3-4,7-12H,5-6H2,1-2H3,(H,25,26)(H4,21,22,23,24)
InChIKeyJDLVMEQQUDUMSF-UHFFFAOYSA-N
XLogP2.39
TPSA118.77 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-8-[2-(hydroxy-dimethyl-oxo-λ6-sulfanyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-8-[2-(hydroxy-dimethyl-oxo-λ6-sulfanyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide (CID 146033407) is N-(diaminomethylidene)-8-[2-(hydroxy-dimethyl-oxo-λ6-sulfanyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-8-[2-(hydroxy-dimethyl-oxo-λ6-sulfanyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-8-[2-(hydroxy-dimethyl-oxo-λ6-sulfanyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide is CS(C)(=O)(O)c1ccccc1C1=CCCc2ccc(C(=O)N=C(N)N)cc21.
What is the InChIKey of N-(diaminomethylidene)-8-[2-(hydroxy-dimethyl-oxo-λ6-sulfanyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide?
The InChIKey is JDLVMEQQUDUMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-27(2,25,26)18-9-4-3-7-16(18)15-8-5-6-13-10-11-14(12-17(13)15)19(24)23-20(21)22/h3-4,7-12H,5-6H2,1-2H3,(H,25,26)(H4,21,22,23,24).
What are the key properties of N-(diaminomethylidene)-8-[2-(hydroxy-dimethyl-oxo-λ6-sulfanyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide?
N-(diaminomethylidene)-8-[2-(hydroxy-dimethyl-oxo-λ6-sulfanyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide has a molecular weight of 385.49 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-8-[2-(hydroxy-dimethyl-oxo-λ6-sulfanyl)phenyl]-5,6-dihydronaphthalene-2-carboxamide is sourced from PubChem (CID 146033407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).