CID 163659823

C13H15AlN4O2S2 — CID 163659823

IUPAC—
SMILES[H]N=S1(=O)CCC(n2c(=O)c([Al])cc3cnc(SC)nc32)CC1
InChIInChI=1S/C13H15N4O2S2.Al/c1-20-13-15-8-9-2-3-11(18)17(12(9)16-13)10-4-6-21(14,19)7-5-10;/h2,8,10,14H,4-7H2,1H3;
InChIKeyDNPRLHXUMXZCBG-UHFFFAOYSA-N
MW350.41 g/mol
LogP0.69
Rot. Bonds2

About CID 163659823

CID 163659823 (PubChem CID 163659823) has the molecular formula C13H15AlN4O2S2 and a molecular weight of 350.41 g/mol.

Molecular Properties

Compound NameCID 163659823
PubChem CID163659823
Molecular FormulaC13H15AlN4O2S2
Molecular Weight350.41 g/mol
Exact Mass350.05
IUPAC Name—
SMILES[H]N=S1(=O)CCC(n2c(=O)c([Al])cc3cnc(SC)nc32)CC1
InChIInChI=1S/C13H15N4O2S2.Al/c1-20-13-15-8-9-2-3-11(18)17(12(9)16-13)10-4-6-21(14,19)7-5-10;/h2,8,10,14H,4-7H2,1H3;
InChIKeyDNPRLHXUMXZCBG-UHFFFAOYSA-N
XLogP0.69
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 163659823?
The IUPAC name of CID 163659823 (CID 163659823) is not available.
What is the SMILES notation for CID 163659823?
The canonical SMILES for CID 163659823 is [H]N=S1(=O)CCC(n2c(=O)c([Al])cc3cnc(SC)nc32)CC1.
What is the InChIKey of CID 163659823?
The InChIKey is DNPRLHXUMXZCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N4O2S2.Al/c1-20-13-15-8-9-2-3-11(18)17(12(9)16-13)10-4-6-21(14,19)7-5-10;/h2,8,10,14H,4-7H2,1H3;.
What are the key properties of CID 163659823?
CID 163659823 has a molecular weight of 350.41 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163659823 is sourced from PubChem (CID 163659823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).