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

C19H23N5OS — CID 169374297

IUPAC[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-thiophen-2-ylmethanol
SMILESNC1=NC2(CCCCC2)N(c2cccc(C(O)c3cccs3)c2)C(N)=N1
InChIInChI=1S/C19H23N5OS/c20-17-22-18(21)24(19(23-17)9-2-1-3-10-19)14-7-4-6-13(12-14)16(25)15-8-5-11-26-15/h4-8,11-12,16,25H,1-3,9-10H2,(H4,20,21,22,23)
InChIKeyHBSDOIFBKJJZRX-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.94
Rot. Bonds3

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

[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-thiophen-2-ylmethanol (PubChem CID 169374297) has the molecular formula C19H23N5OS and a molecular weight of 369.49 g/mol. Its IUPAC name is [3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-thiophen-2-ylmethanol.

Molecular Properties

Compound Name[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-thiophen-2-ylmethanol
PubChem CID169374297
Molecular FormulaC19H23N5OS
Molecular Weight369.49 g/mol
Exact Mass369.16
IUPAC Name[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-thiophen-2-ylmethanol
SMILESNC1=NC2(CCCCC2)N(c2cccc(C(O)c3cccs3)c2)C(N)=N1
InChIInChI=1S/C19H23N5OS/c20-17-22-18(21)24(19(23-17)9-2-1-3-10-19)14-7-4-6-13(12-14)16(25)15-8-5-11-26-15/h4-8,11-12,16,25H,1-3,9-10H2,(H4,20,21,22,23)
InChIKeyHBSDOIFBKJJZRX-UHFFFAOYSA-N
XLogP2.94
TPSA100.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-thiophen-2-ylmethanol?
The IUPAC name of [3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-thiophen-2-ylmethanol (CID 169374297) is [3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-thiophen-2-ylmethanol.
What is the SMILES notation for [3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-thiophen-2-ylmethanol?
The canonical SMILES for [3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-thiophen-2-ylmethanol is NC1=NC2(CCCCC2)N(c2cccc(C(O)c3cccs3)c2)C(N)=N1.
What is the InChIKey of [3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-thiophen-2-ylmethanol?
The InChIKey is HBSDOIFBKJJZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS/c20-17-22-18(21)24(19(23-17)9-2-1-3-10-19)14-7-4-6-13(12-14)16(25)15-8-5-11-26-15/h4-8,11-12,16,25H,1-3,9-10H2,(H4,20,21,22,23).
What are the key properties of [3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-thiophen-2-ylmethanol?
[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-thiophen-2-ylmethanol has a molecular weight of 369.49 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-thiophen-2-ylmethanol is sourced from PubChem (CID 169374297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).