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

C16H23N5O2S — CID 169376348

IUPAC2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenethiol
SMILESCOc1cc(S)c(N2C(N)=NC(N)=NC23CCCCC3)cc1OC
InChIInChI=1S/C16H23N5O2S/c1-22-11-8-10(13(24)9-12(11)23-2)21-15(18)19-14(17)20-16(21)6-4-3-5-7-16/h8-9,24H,3-7H2,1-2H3,(H4,17,18,19,20)
InChIKeyHASXBHSGXRPJNA-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.10
Rot. Bonds3

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

2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenethiol (PubChem CID 169376348) has the molecular formula C16H23N5O2S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenethiol.

Molecular Properties

Compound Name2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenethiol
PubChem CID169376348
Molecular FormulaC16H23N5O2S
Molecular Weight349.46 g/mol
Exact Mass349.16
IUPAC Name2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenethiol
SMILESCOc1cc(S)c(N2C(N)=NC(N)=NC23CCCCC3)cc1OC
InChIInChI=1S/C16H23N5O2S/c1-22-11-8-10(13(24)9-12(11)23-2)21-15(18)19-14(17)20-16(21)6-4-3-5-7-16/h8-9,24H,3-7H2,1-2H3,(H4,17,18,19,20)
InChIKeyHASXBHSGXRPJNA-UHFFFAOYSA-N
XLogP2.10
TPSA98.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenethiol?
The IUPAC name of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenethiol (CID 169376348) is 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenethiol.
What is the SMILES notation for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenethiol?
The canonical SMILES for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenethiol is COc1cc(S)c(N2C(N)=NC(N)=NC23CCCCC3)cc1OC.
What is the InChIKey of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenethiol?
The InChIKey is HASXBHSGXRPJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S/c1-22-11-8-10(13(24)9-12(11)23-2)21-15(18)19-14(17)20-16(21)6-4-3-5-7-16/h8-9,24H,3-7H2,1-2H3,(H4,17,18,19,20).
What are the key properties of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenethiol?
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenethiol has a molecular weight of 349.46 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenethiol is sourced from PubChem (CID 169376348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).