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

C17H24N6O2S — CID 169378035

IUPAC2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenecarbothioamide
SMILESCOc1cc(C(N)=S)c(N2C(N)=NC(N)=NC23CCCCC3)cc1OC
InChIInChI=1S/C17H24N6O2S/c1-24-12-8-10(14(18)26)11(9-13(12)25-2)23-16(20)21-15(19)22-17(23)6-4-3-5-7-17/h8-9H,3-7H2,1-2H3,(H2,18,26)(H4,19,20,21,22)
InChIKeyUVSQAQADFIBWDR-UHFFFAOYSA-N
MW376.49 g/mol
LogP1.45
Rot. Bonds4

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

2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenecarbothioamide (PubChem CID 169378035) has the molecular formula C17H24N6O2S and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenecarbothioamide
PubChem CID169378035
Molecular FormulaC17H24N6O2S
Molecular Weight376.49 g/mol
Exact Mass376.17
IUPAC Name2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenecarbothioamide
SMILESCOc1cc(C(N)=S)c(N2C(N)=NC(N)=NC23CCCCC3)cc1OC
InChIInChI=1S/C17H24N6O2S/c1-24-12-8-10(14(18)26)11(9-13(12)25-2)23-16(20)21-15(19)22-17(23)6-4-3-5-7-17/h8-9H,3-7H2,1-2H3,(H2,18,26)(H4,19,20,21,22)
InChIKeyUVSQAQADFIBWDR-UHFFFAOYSA-N
XLogP1.45
TPSA124.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-dimethoxybenzenecarbothioamide?
The IUPAC name of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenecarbothioamide (CID 169378035) is 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenecarbothioamide.
What is the SMILES notation for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenecarbothioamide?
The canonical SMILES for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenecarbothioamide is COc1cc(C(N)=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-dimethoxybenzenecarbothioamide?
The InChIKey is UVSQAQADFIBWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2S/c1-24-12-8-10(14(18)26)11(9-13(12)25-2)23-16(20)21-15(19)22-17(23)6-4-3-5-7-17/h8-9H,3-7H2,1-2H3,(H2,18,26)(H4,19,20,21,22).
What are the key properties of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenecarbothioamide?
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4,5-dimethoxybenzenecarbothioamide has a molecular weight of 376.49 g/mol, XLogP of 1.45, 4 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-dimethoxybenzenecarbothioamide is sourced from PubChem (CID 169378035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).