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

C13H16N2OS — CID 762712

IUPAC3-(3-hydroxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1c1cccc(O)c1
InChIInChI=1S/C13H16N2OS/c1-9-8-13(2,3)14-12(17)15(9)10-5-4-6-11(16)7-10/h4-8,16H,1-3H3,(H,14,17)
InChIKeyOZXSXXNDYSDVEU-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.77
Rot. Bonds1

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

3-(3-hydroxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione (PubChem CID 762712) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 3-(3-hydroxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name3-(3-hydroxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
PubChem CID762712
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name3-(3-hydroxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1c1cccc(O)c1
InChIInChI=1S/C13H16N2OS/c1-9-8-13(2,3)14-12(17)15(9)10-5-4-6-11(16)7-10/h4-8,16H,1-3H3,(H,14,17)
InChIKeyOZXSXXNDYSDVEU-UHFFFAOYSA-N
XLogP2.77
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-N-phenylaniline
CID 7546
N-(3-Hydroxyphenyl)-N'-phenylthiourea
CID 853760
p-Hydroxyphenylthiourea
CID 2759331
N-(4-Hydroxyphenyl)-N'-phenylthiourea
CID 703638
m-Hydroxyphenylurea
CID 12796
1-(4-Hydroxyphenyl)-3-(3-methoxyphenyl)thiourea
CID 2803091
(3-Hydroxyphenyl)thiourea
CID 2759330
3-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenol
CID 16073784
3,4-Dihydro-1-(2-hydroxyphenyl)-4,4,6-trimethyl-2(1H)-pyrimidinethione
CID 691354
3-(3-Hydroxyphenyl)-1-phenylurea
CID 3614600
3-[(2-Amino-1,3,5-triazaspiro[5.5]undeca-1,4-dien-4-yl)amino]phenol
CID 145990659
N-[(3-hydroxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 2420739

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The IUPAC name of 3-(3-hydroxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione (CID 762712) is 3-(3-hydroxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 3-(3-hydroxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The canonical SMILES for 3-(3-hydroxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione is CC1=CC(C)(C)NC(=S)N1c1cccc(O)c1.
What is the InChIKey of 3-(3-hydroxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The InChIKey is OZXSXXNDYSDVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-9-8-13(2,3)14-12(17)15(9)10-5-4-6-11(16)7-10/h4-8,16H,1-3H3,(H,14,17).
What are the key properties of 3-(3-hydroxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione?
3-(3-hydroxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione has a molecular weight of 248.35 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyphenyl)-4,6,6-trimethyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 762712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).