2-(chloromethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

C9H13ClN2S — CID 106477871

IUPAC2-(chloromethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CCl)nc(=S)c1C(C)C
InChIInChI=1S/C9H13ClN2S/c1-5(2)8-6(3)11-7(4-10)12-9(8)13/h5H,4H2,1-3H3,(H,11,12,13)
InChIKeySGUGTLIGEAQJGN-UHFFFAOYSA-N
MW216.74 g/mol
LogP3.31
Rot. Bonds2

About 2-(chloromethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

2-(chloromethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106477871) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 2-(chloromethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(chloromethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106477871
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name2-(chloromethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CCl)nc(=S)c1C(C)C
InChIInChI=1S/C9H13ClN2S/c1-5(2)8-6(3)11-7(4-10)12-9(8)13/h5H,4H2,1-3H3,(H,11,12,13)
InChIKeySGUGTLIGEAQJGN-UHFFFAOYSA-N
XLogP3.31
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 53.31
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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Related Compounds

CID 94077039
CID 94077039
CID 106475394
CID 106475394
CID 106475843
CID 106475843
CID 106476919
CID 106476919
CID 106477003
CID 106477003
CID 106477017
CID 106477017
CID 106477834
CID 106477834
CID 106477858
CID 106477858
CID 106477882
CID 106477882
CID 106477924
CID 106477924
CID 106477980
CID 106477980
CID 106478013
CID 106478013

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(chloromethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106477871) is 2-(chloromethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(chloromethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(chloromethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is Cc1[nH]c(CCl)nc(=S)c1C(C)C.
What is the InChIKey of 2-(chloromethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is SGUGTLIGEAQJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S/c1-5(2)8-6(3)11-7(4-10)12-9(8)13/h5H,4H2,1-3H3,(H,11,12,13).
What are the key properties of 2-(chloromethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
2-(chloromethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 216.74 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).