3-(4-chlorophenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione

C13H15ClN2S — CID 686413

IUPAC3-(4-chlorophenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2S/c1-9-8-13(2,3)15-12(17)16(9)11-6-4-10(14)5-7-11/h4-8H,1-3H3,(H,15,17)
InChIKeyTZQHCJOWRXAOJI-UHFFFAOYSA-N
MW266.80 g/mol
LogP3.72
Rot. Bonds1

About 3-(4-chlorophenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione

3-(4-chlorophenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione (PubChem CID 686413) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
PubChem CID686413
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC Name3-(4-chlorophenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1c1ccc(Cl)cc1
InChIInChI=1S/C13H15ClN2S/c1-9-8-13(2,3)15-12(17)16(9)11-6-4-10(14)5-7-11/h4-8H,1-3H3,(H,15,17)
InChIKeyTZQHCJOWRXAOJI-UHFFFAOYSA-N
XLogP3.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.80
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Chlorophenyl)thiourea
CID 737139
Di-p-chlorophenylthiourea
CID 2798589
4-Chlorophenyl-2-thiourea
CID 735843
1-(4-chlorophenyl)-1H-imidazole-2-thiol
CID 737890
Thiourea, (3-chlorophenyl)-
CID 2734794
4,5,6-trimethyl-1-phenyl-3,4-dihydropyrimidine-2(1H)-thione
CID 768560
4-(4-Chlorophenyl)-3-thiosemicarbazide
CID 706988
N-(3,4-Dichlorophenyl)thiourea
CID 710776
3-(4-Chlorophenyl)-1,1-dimethyl-2-thiourea
CID 2731043
1-(2,4-Dichlorophenyl)-2-thiourea
CID 2746442
1-(4-Chlorophenyl)-3-phenyl-2-thiourea
CID 853759
N-(4-chlorophenyl)-N'-cyclohexylthiourea
CID 709206

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The IUPAC name of 3-(4-chlorophenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione (CID 686413) is 3-(4-chlorophenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The canonical SMILES for 3-(4-chlorophenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione is CC1=CC(C)(C)NC(=S)N1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The InChIKey is TZQHCJOWRXAOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S/c1-9-8-13(2,3)15-12(17)16(9)11-6-4-10(14)5-7-11/h4-8H,1-3H3,(H,15,17).
What are the key properties of 3-(4-chlorophenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
3-(4-chlorophenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione has a molecular weight of 266.80 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 686413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).