2-(1-chloroethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione

C10H15ClN2S — CID 106481360

IUPAC2-(1-chloroethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1cc(=S)nc(C(C)Cl)[nH]1
InChIInChI=1S/C10H15ClN2S/c1-6(2)4-8-5-9(14)13-10(12-8)7(3)11/h5-7H,4H2,1-3H3,(H,12,13,14)
InChIKeyYICPSMFSUBWLNY-UHFFFAOYSA-N
MW230.76 g/mol
LogP3.64
Rot. Bonds3

About 2-(1-chloroethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione

2-(1-chloroethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (PubChem CID 106481360) has the molecular formula C10H15ClN2S and a molecular weight of 230.76 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-chloroethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
PubChem CID106481360
Molecular FormulaC10H15ClN2S
Molecular Weight230.76 g/mol
Exact Mass230.06
IUPAC Name2-(1-chloroethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
SMILESCC(C)Cc1cc(=S)nc(C(C)Cl)[nH]1
InChIInChI=1S/C10H15ClN2S/c1-6(2)4-8-5-9(14)13-10(12-8)7(3)11/h5-7H,4H2,1-3H3,(H,12,13,14)
InChIKeyYICPSMFSUBWLNY-UHFFFAOYSA-N
XLogP3.64
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.76
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-chloroethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione (CID 106481360) is 2-(1-chloroethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-chloroethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-chloroethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is CC(C)Cc1cc(=S)nc(C(C)Cl)[nH]1.
What is the InChIKey of 2-(1-chloroethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
The InChIKey is YICPSMFSUBWLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2S/c1-6(2)4-8-5-9(14)13-10(12-8)7(3)11/h5-7H,4H2,1-3H3,(H,12,13,14).
What are the key properties of 2-(1-chloroethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione?
2-(1-chloroethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione has a molecular weight of 230.76 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).