2-(1-chloroethyl)-6-propan-2-yl-1H-pyrimidine-4-thione

C9H13ClN2S — CID 106475394

IUPAC2-(1-chloroethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(C(C)Cl)[nH]1
InChIInChI=1S/C9H13ClN2S/c1-5(2)7-4-8(13)12-9(11-7)6(3)10/h4-6H,1-3H3,(H,11,12,13)
InChIKeyAHDXWCXGQXXXHP-UHFFFAOYSA-N
MW216.74 g/mol
LogP3.56
Rot. Bonds2

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

2-(1-chloroethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106475394) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is 2-(1-chloroethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-chloroethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106475394
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name2-(1-chloroethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
SMILESCC(C)c1cc(=S)nc(C(C)Cl)[nH]1
InChIInChI=1S/C9H13ClN2S/c1-5(2)7-4-8(13)12-9(11-7)6(3)10/h4-6H,1-3H3,(H,11,12,13)
InChIKeyAHDXWCXGQXXXHP-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
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

2-methyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 94077036
2-cyclopropyl-6-ethyl-1H-pyrimidine-4-thione
CID 121602234
6-ethyl-2-propan-2-yl-1H-pyrimidine-4-thione
CID 94077023
2,6-Diisopropyl-pyrimidine-4-thiol
CID 94077024
2-propan-2-yl-6-propyl-1H-pyrimidine-4-thione
CID 94077025
2,6-diethyl-1H-pyrimidine-4-thione
CID 94077045
2-Ethyl-6-isopropyl-pyrimidine-4-thiol
CID 94077046
2-(1-chloroethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475136
2-tert-butyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475305
6-propan-2-yl-2-propyl-1H-pyrimidine-4-thione
CID 106475324
2-cyclopropyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475374
2-(2-methylpropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475479

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-chloroethyl)-6-propan-2-yl-1H-pyrimidine-4-thione (CID 106475394) is 2-(1-chloroethyl)-6-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-chloroethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-chloroethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is CC(C)c1cc(=S)nc(C(C)Cl)[nH]1.
What is the InChIKey of 2-(1-chloroethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is AHDXWCXGQXXXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S/c1-5(2)7-4-8(13)12-9(11-7)6(3)10/h4-6H,1-3H3,(H,11,12,13).
What are the key properties of 2-(1-chloroethyl)-6-propan-2-yl-1H-pyrimidine-4-thione?
2-(1-chloroethyl)-6-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 216.74 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-6-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).