4-[7-(diaminomethylidenecarbamoyl)-3,4-dihydronaphthalen-1-yl]benzenesulfinate

C18H16N3O3S- — CID 70895564

IUPAC4-[7-(diaminomethylidenecarbamoyl)-3,4-dihydronaphthalen-1-yl]benzenesulfinate
SMILESNC(N)=NC(=O)c1ccc2c(c1)C(c1ccc(S(=O)[O-])cc1)=CCC2
InChIInChI=1S/C18H17N3O3S/c19-18(20)21-17(22)13-5-4-11-2-1-3-15(16(11)10-13)12-6-8-14(9-7-12)25(23)24/h3-10H,1-2H2,(H,23,24)(H4,19,20,21,22)/p-1
InChIKeyQEBMVIJUUZZLQF-UHFFFAOYSA-M
MW354.41 g/mol
LogP1.72
Rot. Bonds3

About 4-[7-(diaminomethylidenecarbamoyl)-3,4-dihydronaphthalen-1-yl]benzenesulfinate

4-[7-(diaminomethylidenecarbamoyl)-3,4-dihydronaphthalen-1-yl]benzenesulfinate (PubChem CID 70895564) has the molecular formula C18H16N3O3S- and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[7-(diaminomethylidenecarbamoyl)-3,4-dihydronaphthalen-1-yl]benzenesulfinate.

Molecular Properties

Compound Name4-[7-(diaminomethylidenecarbamoyl)-3,4-dihydronaphthalen-1-yl]benzenesulfinate
PubChem CID70895564
Molecular FormulaC18H16N3O3S-
Molecular Weight354.41 g/mol
Exact Mass354.09
IUPAC Name4-[7-(diaminomethylidenecarbamoyl)-3,4-dihydronaphthalen-1-yl]benzenesulfinate
SMILESNC(N)=NC(=O)c1ccc2c(c1)C(c1ccc(S(=O)[O-])cc1)=CCC2
InChIInChI=1S/C18H17N3O3S/c19-18(20)21-17(22)13-5-4-11-2-1-3-15(16(11)10-13)12-6-8-14(9-7-12)25(23)24/h3-10H,1-2H2,(H,23,24)(H4,19,20,21,22)/p-1
InChIKeyQEBMVIJUUZZLQF-UHFFFAOYSA-M
XLogP1.72
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(diaminomethylidenecarbamoyl)-3,4-dihydronaphthalen-1-yl]benzenesulfinate?
The IUPAC name of 4-[7-(diaminomethylidenecarbamoyl)-3,4-dihydronaphthalen-1-yl]benzenesulfinate (CID 70895564) is 4-[7-(diaminomethylidenecarbamoyl)-3,4-dihydronaphthalen-1-yl]benzenesulfinate.
What is the SMILES notation for 4-[7-(diaminomethylidenecarbamoyl)-3,4-dihydronaphthalen-1-yl]benzenesulfinate?
The canonical SMILES for 4-[7-(diaminomethylidenecarbamoyl)-3,4-dihydronaphthalen-1-yl]benzenesulfinate is NC(N)=NC(=O)c1ccc2c(c1)C(c1ccc(S(=O)[O-])cc1)=CCC2.
What is the InChIKey of 4-[7-(diaminomethylidenecarbamoyl)-3,4-dihydronaphthalen-1-yl]benzenesulfinate?
The InChIKey is QEBMVIJUUZZLQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N3O3S/c19-18(20)21-17(22)13-5-4-11-2-1-3-15(16(11)10-13)12-6-8-14(9-7-12)25(23)24/h3-10H,1-2H2,(H,23,24)(H4,19,20,21,22)/p-1.
What are the key properties of 4-[7-(diaminomethylidenecarbamoyl)-3,4-dihydronaphthalen-1-yl]benzenesulfinate?
4-[7-(diaminomethylidenecarbamoyl)-3,4-dihydronaphthalen-1-yl]benzenesulfinate has a molecular weight of 354.41 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(diaminomethylidenecarbamoyl)-3,4-dihydronaphthalen-1-yl]benzenesulfinate is sourced from PubChem (CID 70895564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).