4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid

C14H19N5O2S — CID 169376707

IUPAC4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid
SMILESNC1=NC2(CCCCC2)N(c2ccc(S(=O)O)cc2)C(N)=N1
InChIInChI=1S/C14H19N5O2S/c15-12-17-13(16)19(14(18-12)8-2-1-3-9-14)10-4-6-11(7-5-10)22(20)21/h4-7H,1-3,8-9H2,(H,20,21)(H4,15,16,17,18)
InChIKeyZFIKEXOPJASGSW-UHFFFAOYSA-N
MW321.41 g/mol
LogP1.38
Rot. Bonds2

About 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid

4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid (PubChem CID 169376707) has the molecular formula C14H19N5O2S and a molecular weight of 321.41 g/mol. Its IUPAC name is 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid.

Molecular Properties

Compound Name4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid
PubChem CID169376707
Molecular FormulaC14H19N5O2S
Molecular Weight321.41 g/mol
Exact Mass321.13
IUPAC Name4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid
SMILESNC1=NC2(CCCCC2)N(c2ccc(S(=O)O)cc2)C(N)=N1
InChIInChI=1S/C14H19N5O2S/c15-12-17-13(16)19(14(18-12)8-2-1-3-9-14)10-4-6-11(7-5-10)22(20)21/h4-7H,1-3,8-9H2,(H,20,21)(H4,15,16,17,18)
InChIKeyZFIKEXOPJASGSW-UHFFFAOYSA-N
XLogP1.38
TPSA117.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzonitrile
CID 169373552
5-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine chloride
CID 21177168
5-phenyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 2843847
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]urea
CID 169375975
5-[4-(4-methylphenyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375974
5-[4-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374159
5-(4-propan-2-ylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375908
2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid
CID 169376446
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-thiophen-2-ylmethanol
CID 169374265
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea
CID 169373598
4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid
CID 169377884
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-methylphenol
CID 169378253

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid?
The IUPAC name of 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid (CID 169376707) is 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid.
What is the SMILES notation for 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid?
The canonical SMILES for 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid is NC1=NC2(CCCCC2)N(c2ccc(S(=O)O)cc2)C(N)=N1.
What is the InChIKey of 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid?
The InChIKey is ZFIKEXOPJASGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S/c15-12-17-13(16)19(14(18-12)8-2-1-3-9-14)10-4-6-11(7-5-10)22(20)21/h4-7H,1-3,8-9H2,(H,20,21)(H4,15,16,17,18).
What are the key properties of 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid?
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid has a molecular weight of 321.41 g/mol, XLogP of 1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid is sourced from PubChem (CID 169376707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).