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

C16H21N5O2S — CID 169376446

IUPAC2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid
SMILESNC1=NC2(CCCCC2)N(c2ccc(SCC(=O)O)cc2)C(N)=N1
InChIInChI=1S/C16H21N5O2S/c17-14-19-15(18)21(16(20-14)8-2-1-3-9-16)11-4-6-12(7-5-11)24-10-13(22)23/h4-7H,1-3,8-10H2,(H,22,23)(H4,17,18,19,20)
InChIKeyUDWJMTRQVVBSEW-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.97
Rot. Bonds4

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

2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid (PubChem CID 169376446) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid
PubChem CID169376446
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid
SMILESNC1=NC2(CCCCC2)N(c2ccc(SCC(=O)O)cc2)C(N)=N1
InChIInChI=1S/C16H21N5O2S/c17-14-19-15(18)21(16(20-14)8-2-1-3-9-16)11-4-6-12(7-5-11)24-10-13(22)23/h4-7H,1-3,8-10H2,(H,22,23)(H4,17,18,19,20)
InChIKeyUDWJMTRQVVBSEW-UHFFFAOYSA-N
XLogP1.97
TPSA117.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid with MolForge

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Related Compounds

5-(4-butylsulfanylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377370
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
4-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenoxy]benzoic acid
CID 169377884
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid
CID 169376707
5-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine chloride
CID 21177168
5-(4-pentan-3-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169376034
N-cyclopropyl-2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]acetamide
CID 169374629
5-[4-(4-methylphenyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375974
2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169376493
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfonylurea
CID 169373598
5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378313

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid (CID 169376446) is 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid is NC1=NC2(CCCCC2)N(c2ccc(SCC(=O)O)cc2)C(N)=N1.
What is the InChIKey of 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid?
The InChIKey is UDWJMTRQVVBSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c17-14-19-15(18)21(16(20-14)8-2-1-3-9-16)11-4-6-12(7-5-11)24-10-13(22)23/h4-7H,1-3,8-10H2,(H,22,23)(H4,17,18,19,20).
What are the key properties of 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid?
2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid has a molecular weight of 347.44 g/mol, XLogP of 1.97, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid is sourced from PubChem (CID 169376446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).