3-(diaminomethylideneamino)-2-hydroxypropane-1-sulfonic acid

C4H11N3O4S — CID 87622109

IUPAC3-(diaminomethylideneamino)-2-hydroxypropane-1-sulfonic acid
SMILESNC(N)=NCC(O)CS(=O)(=O)O
InChIInChI=1S/C4H11N3O4S/c5-4(6)7-1-3(8)2-12(9,10)11/h3,8H,1-2H2,(H4,5,6,7)(H,9,10,11)
InChIKeyBMZJNBZDSALTLB-UHFFFAOYSA-N
MW197.22 g/mol
LogP-2.49
Rot. Bonds4

About 3-(diaminomethylideneamino)-2-hydroxypropane-1-sulfonic acid

3-(diaminomethylideneamino)-2-hydroxypropane-1-sulfonic acid (PubChem CID 87622109) has the molecular formula C4H11N3O4S and a molecular weight of 197.22 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-2-hydroxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-2-hydroxypropane-1-sulfonic acid
PubChem CID87622109
Molecular FormulaC4H11N3O4S
Molecular Weight197.22 g/mol
Exact Mass197.05
IUPAC Name3-(diaminomethylideneamino)-2-hydroxypropane-1-sulfonic acid
SMILESNC(N)=NCC(O)CS(=O)(=O)O
InChIInChI=1S/C4H11N3O4S/c5-4(6)7-1-3(8)2-12(9,10)11/h3,8H,1-2H2,(H4,5,6,7)(H,9,10,11)
InChIKeyBMZJNBZDSALTLB-UHFFFAOYSA-N
XLogP-2.49
TPSA139.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 5-2.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-amino-2-hydroxypropane-1-sulfonic acid
CID 154444546
2-[2-hydroxy-3-(N-phenylanilino)propyl]guanidine;sulfuric acid
CID 15564364
1,3-dihydroxybutane-1,4-disulfonic acid
CID 90795169
sodium 3-chloro-2-hydroxypropane-1-sulfonic acid
CID 19438256
3-[(2-amino-2-oxoethyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 161312373
sodium;3-chloro-2-hydroxypropane-1-sulfonic acid;hydride
CID 173003545
3-acetyloxy-2-hydroxypropane-1-sulfonic acid
CID 20821763
2-hydroxy-3-phenylpropane-1-sulfonic acid
CID 115029572
2-hydroxy-3-prop-1-en-2-yloxypropane-1-sulfonic acid
CID 174926640
2-(4-aminobutyl)guanidine;sulfuric acid
CID 2794990
(2S)-2-amino-3-(diaminomethylideneamino)propanamide
CID 149104160
3-[3-aminopropyl(methylsulfonyl)amino]-2-hydroxypropane-1-sulfonic acid
CID 158973571

Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-2-hydroxypropane-1-sulfonic acid?
The IUPAC name of 3-(diaminomethylideneamino)-2-hydroxypropane-1-sulfonic acid (CID 87622109) is 3-(diaminomethylideneamino)-2-hydroxypropane-1-sulfonic acid.
What is the SMILES notation for 3-(diaminomethylideneamino)-2-hydroxypropane-1-sulfonic acid?
The canonical SMILES for 3-(diaminomethylideneamino)-2-hydroxypropane-1-sulfonic acid is NC(N)=NCC(O)CS(=O)(=O)O.
What is the InChIKey of 3-(diaminomethylideneamino)-2-hydroxypropane-1-sulfonic acid?
The InChIKey is BMZJNBZDSALTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N3O4S/c5-4(6)7-1-3(8)2-12(9,10)11/h3,8H,1-2H2,(H4,5,6,7)(H,9,10,11).
What are the key properties of 3-(diaminomethylideneamino)-2-hydroxypropane-1-sulfonic acid?
3-(diaminomethylideneamino)-2-hydroxypropane-1-sulfonic acid has a molecular weight of 197.22 g/mol, XLogP of -2.49, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-2-hydroxypropane-1-sulfonic acid is sourced from PubChem (CID 87622109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).