3-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid;hydroiodide

C10H13IN2O2S — CID 45260409

IUPAC3-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid;hydroiodide
SMILESCCS/C(N)=N\c1cccc(C(=O)O)c1.I
InChIInChI=1S/C10H12N2O2S.HI/c1-2-15-10(11)12-8-5-3-4-7(6-8)9(13)14;/h3-6H,2H2,1H3,(H2,11,12)(H,13,14);1H
InChIKeyFXKPYIQRNGXTBG-UHFFFAOYSA-N
MW352.20 g/mol
LogP2.70
Rot. Bonds3

About 3-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid;hydroiodide

3-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid;hydroiodide (PubChem CID 45260409) has the molecular formula C10H13IN2O2S and a molecular weight of 352.20 g/mol. Its IUPAC name is 3-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid;hydroiodide.

Molecular Properties

Compound Name3-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid;hydroiodide
PubChem CID45260409
Molecular FormulaC10H13IN2O2S
Molecular Weight352.20 g/mol
Exact Mass351.97
IUPAC Name3-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid;hydroiodide
SMILESCCS/C(N)=N\c1cccc(C(=O)O)c1.I
InChIInChI=1S/C10H12N2O2S.HI/c1-2-15-10(11)12-8-5-3-4-7(6-8)9(13)14;/h3-6H,2H2,1H3,(H2,11,12)(H,13,14);1H
InChIKeyFXKPYIQRNGXTBG-UHFFFAOYSA-N
XLogP2.70
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 52.70
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[(Ethylsulfonyl)amino]benzoic acid
CID 836756
3-[(3-Methyl-4-oxo-2-thiazolidinylidene)amino]benzoic acid
CID 1209199
3-[(3-Ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoic acid
CID 2052594
3-(4-Oxo-4,5-dihydro-thiazol-2-ylamino)-benzoic acid
CID 135410707
3-(5,5-Bis-hydroxymethyl-4-oxo-4,5-dihydro-thiazol-2-ylamino)-benzoic acid
CID 135443214
Benzoic acid, 3-isothiocyanato-
CID 75046
3-Guanidinobenzoic acid
CID 506071
3-Amino-5-carbamimidamidobenzoic acid
CID 506102
3,5-Diguanidinobenzoic acid
CID 506103
3-Guanidino-4-(methylsulfinylmethyl)benzoic acid
CID 506099
Benzoic Acid deriv. 178
CID 506100
4-({[(Cyanoimino)(2-fluoroanilino)methyl]sulfanyl}methyl)benzoic acid
CID 3351656

Frequently Asked Questions

What is the IUPAC name of 3-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid;hydroiodide?
The IUPAC name of 3-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid;hydroiodide (CID 45260409) is 3-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid;hydroiodide.
What is the SMILES notation for 3-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid;hydroiodide?
The canonical SMILES for 3-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid;hydroiodide is CCS/C(N)=N\c1cccc(C(=O)O)c1.I.
What is the InChIKey of 3-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid;hydroiodide?
The InChIKey is FXKPYIQRNGXTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S.HI/c1-2-15-10(11)12-8-5-3-4-7(6-8)9(13)14;/h3-6H,2H2,1H3,(H2,11,12)(H,13,14);1H.
What are the key properties of 3-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid;hydroiodide?
3-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid;hydroiodide has a molecular weight of 352.20 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino(ethylsulfanyl)methylidene]amino]benzoic acid;hydroiodide is sourced from PubChem (CID 45260409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).