2-(pyrimidin-2-ylsulfanylmethylsulfanyl)pyrimidine

C9H8N4S2 — CID 12059680

IUPAC2-(pyrimidin-2-ylsulfanylmethylsulfanyl)pyrimidine
SMILESc1cnc(SCSc2ncccn2)nc1
InChIInChI=1S/C9H8N4S2/c1-3-10-8(11-4-1)14-7-15-9-12-5-2-6-13-9/h1-6H,7H2
InChIKeyIATBWVPAESAKCR-UHFFFAOYSA-N
MW236.33 g/mol
LogP2.11
Rot. Bonds4

About 2-(pyrimidin-2-ylsulfanylmethylsulfanyl)pyrimidine

2-(pyrimidin-2-ylsulfanylmethylsulfanyl)pyrimidine (PubChem CID 12059680) has the molecular formula C9H8N4S2 and a molecular weight of 236.33 g/mol. Its IUPAC name is 2-(pyrimidin-2-ylsulfanylmethylsulfanyl)pyrimidine.

Molecular Properties

Compound Name2-(pyrimidin-2-ylsulfanylmethylsulfanyl)pyrimidine
PubChem CID12059680
Molecular FormulaC9H8N4S2
Molecular Weight236.33 g/mol
Exact Mass236.02
IUPAC Name2-(pyrimidin-2-ylsulfanylmethylsulfanyl)pyrimidine
SMILESc1cnc(SCSc2ncccn2)nc1
InChIInChI=1S/C9H8N4S2/c1-3-10-8(11-4-1)14-7-15-9-12-5-2-6-13-9/h1-6H,7H2
InChIKeyIATBWVPAESAKCR-UHFFFAOYSA-N
XLogP2.11
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2'-Bipyrimidine
CID 123444
2-(Methylsulfanyl)pyrimidine
CID 522772
4-(Pyrimidin-2-yl)thiomorpholine
CID 868189
4-Iodo-2-(methylthio)pyrimidine
CID 3858901
2-(Ethylsulfanyl)pyrimidine
CID 12764701
Dimethylcarbamothioyl 4-pyrimidin-2-ylpiperazine-1-carbodithioate
CID 145960124
2-(Methyldithio)Pyrimidine
CID 12278995
2-(Methylthio)-4-(tributylstannyl)pyrimidine
CID 2763261
4-Fluoro-2-(methylsulfanyl)pyrimidine
CID 10261244
Pyrimidine Dimer
CID 22057568
Pyrimidin-2-ylsulfanyl piperidine-1-carbodithioate
CID 145949724
4-Pyrimidinamine, 2,2'-(1,3-propanediylbis(thio))bis-
CID 3078954

Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-2-ylsulfanylmethylsulfanyl)pyrimidine?
The IUPAC name of 2-(pyrimidin-2-ylsulfanylmethylsulfanyl)pyrimidine (CID 12059680) is 2-(pyrimidin-2-ylsulfanylmethylsulfanyl)pyrimidine.
What is the SMILES notation for 2-(pyrimidin-2-ylsulfanylmethylsulfanyl)pyrimidine?
The canonical SMILES for 2-(pyrimidin-2-ylsulfanylmethylsulfanyl)pyrimidine is c1cnc(SCSc2ncccn2)nc1.
What is the InChIKey of 2-(pyrimidin-2-ylsulfanylmethylsulfanyl)pyrimidine?
The InChIKey is IATBWVPAESAKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4S2/c1-3-10-8(11-4-1)14-7-15-9-12-5-2-6-13-9/h1-6H,7H2.
What are the key properties of 2-(pyrimidin-2-ylsulfanylmethylsulfanyl)pyrimidine?
2-(pyrimidin-2-ylsulfanylmethylsulfanyl)pyrimidine has a molecular weight of 236.33 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-2-ylsulfanylmethylsulfanyl)pyrimidine is sourced from PubChem (CID 12059680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).