2-(ethylsulfanylmethyl)-1H-pyrimidine-6-thione

C7H10N2S2 — CID 106476560

IUPAC2-(ethylsulfanylmethyl)-1H-pyrimidine-6-thione
SMILESCCSCc1nccc(=S)[nH]1
InChIInChI=1S/C7H10N2S2/c1-2-11-5-6-8-4-3-7(10)9-6/h3-4H,2,5H2,1H3,(H,8,9,10)
InChIKeyPVAPRJJMQHBDSU-UHFFFAOYSA-N
MW186.31 g/mol
LogP2.39
Rot. Bonds3

About 2-(ethylsulfanylmethyl)-1H-pyrimidine-6-thione

2-(ethylsulfanylmethyl)-1H-pyrimidine-6-thione (PubChem CID 106476560) has the molecular formula C7H10N2S2 and a molecular weight of 186.31 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)-1H-pyrimidine-6-thione
PubChem CID106476560
Molecular FormulaC7H10N2S2
Molecular Weight186.31 g/mol
Exact Mass186.03
IUPAC Name2-(ethylsulfanylmethyl)-1H-pyrimidine-6-thione
SMILESCCSCc1nccc(=S)[nH]1
InChIInChI=1S/C7H10N2S2/c1-2-11-5-6-8-4-3-7(10)9-6/h3-4H,2,5H2,1H3,(H,8,9,10)
InChIKeyPVAPRJJMQHBDSU-UHFFFAOYSA-N
XLogP2.39
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(ethylsulfanylmethyl)-1H-pyrimidine-6-thione (CID 106476560) is 2-(ethylsulfanylmethyl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(ethylsulfanylmethyl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(ethylsulfanylmethyl)-1H-pyrimidine-6-thione is CCSCc1nccc(=S)[nH]1.
What is the InChIKey of 2-(ethylsulfanylmethyl)-1H-pyrimidine-6-thione?
The InChIKey is PVAPRJJMQHBDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2S2/c1-2-11-5-6-8-4-3-7(10)9-6/h3-4H,2,5H2,1H3,(H,8,9,10).
What are the key properties of 2-(ethylsulfanylmethyl)-1H-pyrimidine-6-thione?
2-(ethylsulfanylmethyl)-1H-pyrimidine-6-thione has a molecular weight of 186.31 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).