2-propan-2-yl-4-sulfanyl-1H-pyrimidine-6-thione

C7H10N2S2 — CID 176957543

IUPAC2-propan-2-yl-4-sulfanyl-1H-pyrimidine-6-thione
SMILESCC(C)c1nc(S)cc(=S)[nH]1
InChIInChI=1S/C7H10N2S2/c1-4(2)7-8-5(10)3-6(11)9-7/h3-4H,1-2H3,(H2,8,9,10,11)
InChIKeyQXCQYTYYDDJMMZ-UHFFFAOYSA-N
MW186.30 g/mol
LogP2.55
Rot. Bonds1

About 2-propan-2-yl-4-sulfanyl-1H-pyrimidine-6-thione

2-propan-2-yl-4-sulfanyl-1H-pyrimidine-6-thione (PubChem CID 176957543) has the molecular formula C7H10N2S2 and a molecular weight of 186.30 g/mol. Its IUPAC name is 2-propan-2-yl-4-sulfanyl-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-propan-2-yl-4-sulfanyl-1H-pyrimidine-6-thione
PubChem CID176957543
Molecular FormulaC7H10N2S2
Molecular Weight186.30 g/mol
Exact Mass186.03
IUPAC Name2-propan-2-yl-4-sulfanyl-1H-pyrimidine-6-thione
SMILESCC(C)c1nc(S)cc(=S)[nH]1
InChIInChI=1S/C7H10N2S2/c1-4(2)7-8-5(10)3-6(11)9-7/h3-4H,1-2H3,(H2,8,9,10,11)
InChIKeyQXCQYTYYDDJMMZ-UHFFFAOYSA-N
XLogP2.55
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-sulfanyl-1H-pyrimidine-6-thione?
The IUPAC name of 2-propan-2-yl-4-sulfanyl-1H-pyrimidine-6-thione (CID 176957543) is 2-propan-2-yl-4-sulfanyl-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-propan-2-yl-4-sulfanyl-1H-pyrimidine-6-thione?
The canonical SMILES for 2-propan-2-yl-4-sulfanyl-1H-pyrimidine-6-thione is CC(C)c1nc(S)cc(=S)[nH]1.
What is the InChIKey of 2-propan-2-yl-4-sulfanyl-1H-pyrimidine-6-thione?
The InChIKey is QXCQYTYYDDJMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2S2/c1-4(2)7-8-5(10)3-6(11)9-7/h3-4H,1-2H3,(H2,8,9,10,11).
What are the key properties of 2-propan-2-yl-4-sulfanyl-1H-pyrimidine-6-thione?
2-propan-2-yl-4-sulfanyl-1H-pyrimidine-6-thione has a molecular weight of 186.30 g/mol, XLogP of 2.55, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-sulfanyl-1H-pyrimidine-6-thione is sourced from PubChem (CID 176957543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).