4-(thian-4-yl)-1H-pyrimidine-2,4,5-triamine

C9H17N5S — CID 154195786

IUPAC4-(thian-4-yl)-1H-pyrimidine-2,4,5-triamine
SMILESNC1=CNC(N)=NC1(N)C1CCSCC1
InChIInChI=1S/C9H17N5S/c10-7-5-13-8(11)14-9(7,12)6-1-3-15-4-2-6/h5-6H,1-4,10,12H2,(H3,11,13,14)
InChIKeyCPYOKUZTKQJDEN-UHFFFAOYSA-N
MW227.34 g/mol
LogP-0.50
Rot. Bonds1

About 4-(thian-4-yl)-1H-pyrimidine-2,4,5-triamine

4-(thian-4-yl)-1H-pyrimidine-2,4,5-triamine (PubChem CID 154195786) has the molecular formula C9H17N5S and a molecular weight of 227.34 g/mol. Its IUPAC name is 4-(thian-4-yl)-1H-pyrimidine-2,4,5-triamine.

Molecular Properties

Compound Name4-(thian-4-yl)-1H-pyrimidine-2,4,5-triamine
PubChem CID154195786
Molecular FormulaC9H17N5S
Molecular Weight227.34 g/mol
Exact Mass227.12
IUPAC Name4-(thian-4-yl)-1H-pyrimidine-2,4,5-triamine
SMILESNC1=CNC(N)=NC1(N)C1CCSCC1
InChIInChI=1S/C9H17N5S/c10-7-5-13-8(11)14-9(7,12)6-1-3-15-4-2-6/h5-6H,1-4,10,12H2,(H3,11,13,14)
InChIKeyCPYOKUZTKQJDEN-UHFFFAOYSA-N
XLogP-0.50
TPSA102.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.34
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(thian-4-yl)-1H-pyrimidine-2,4,5-triamine?
The IUPAC name of 4-(thian-4-yl)-1H-pyrimidine-2,4,5-triamine (CID 154195786) is 4-(thian-4-yl)-1H-pyrimidine-2,4,5-triamine.
What is the SMILES notation for 4-(thian-4-yl)-1H-pyrimidine-2,4,5-triamine?
The canonical SMILES for 4-(thian-4-yl)-1H-pyrimidine-2,4,5-triamine is NC1=CNC(N)=NC1(N)C1CCSCC1.
What is the InChIKey of 4-(thian-4-yl)-1H-pyrimidine-2,4,5-triamine?
The InChIKey is CPYOKUZTKQJDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5S/c10-7-5-13-8(11)14-9(7,12)6-1-3-15-4-2-6/h5-6H,1-4,10,12H2,(H3,11,13,14).
What are the key properties of 4-(thian-4-yl)-1H-pyrimidine-2,4,5-triamine?
4-(thian-4-yl)-1H-pyrimidine-2,4,5-triamine has a molecular weight of 227.34 g/mol, XLogP of -0.50, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thian-4-yl)-1H-pyrimidine-2,4,5-triamine is sourced from PubChem (CID 154195786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).