di(pyrimidin-4-yl)methanethione

C9H6N4S — CID 174450252

IUPACdi(pyrimidin-4-yl)methanethione
SMILESS=C(c1ccncn1)c1ccncn1
InChIInChI=1S/C9H6N4S/c14-9(7-1-3-10-5-12-7)8-2-4-11-6-13-8/h1-6H
InChIKeySIWWLLXNOYDUMG-UHFFFAOYSA-N
MW202.24 g/mol
LogP1.03
Rot. Bonds2

About di(pyrimidin-4-yl)methanethione

di(pyrimidin-4-yl)methanethione (PubChem CID 174450252) has the molecular formula C9H6N4S and a molecular weight of 202.24 g/mol. Its IUPAC name is di(pyrimidin-4-yl)methanethione.

Molecular Properties

Compound Namedi(pyrimidin-4-yl)methanethione
PubChem CID174450252
Molecular FormulaC9H6N4S
Molecular Weight202.24 g/mol
Exact Mass202.03
IUPAC Namedi(pyrimidin-4-yl)methanethione
SMILESS=C(c1ccncn1)c1ccncn1
InChIInChI=1S/C9H6N4S/c14-9(7-1-3-10-5-12-7)8-2-4-11-6-13-8/h1-6H
InChIKeySIWWLLXNOYDUMG-UHFFFAOYSA-N
XLogP1.03
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of di(pyrimidin-4-yl)methanethione?
The IUPAC name of di(pyrimidin-4-yl)methanethione (CID 174450252) is di(pyrimidin-4-yl)methanethione.
What is the SMILES notation for di(pyrimidin-4-yl)methanethione?
The canonical SMILES for di(pyrimidin-4-yl)methanethione is S=C(c1ccncn1)c1ccncn1.
What is the InChIKey of di(pyrimidin-4-yl)methanethione?
The InChIKey is SIWWLLXNOYDUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4S/c14-9(7-1-3-10-5-12-7)8-2-4-11-6-13-8/h1-6H.
What are the key properties of di(pyrimidin-4-yl)methanethione?
di(pyrimidin-4-yl)methanethione has a molecular weight of 202.24 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for di(pyrimidin-4-yl)methanethione is sourced from PubChem (CID 174450252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).