6-(5-chloro-2-hydroxyphenyl)-4-[4-(dimethylamino)phenyl]-5,6-dihydro-1H-pyrimidine-2-thione

C18H18ClN3OS — CID 3005881

IUPAC6-(5-chloro-2-hydroxyphenyl)-4-[4-(dimethylamino)phenyl]-5,6-dihydro-1H-pyrimidine-2-thione
SMILESCN(C)c1ccc(C2=NC(=S)NC(c3cc(Cl)ccc3O)C2)cc1
InChIInChI=1S/C18H18ClN3OS/c1-22(2)13-6-3-11(4-7-13)15-10-16(21-18(24)20-15)14-9-12(19)5-8-17(14)23/h3-9,16,23H,10H2,1-2H3,(H,21,24)
InChIKeyOEDPBAWCJUCEGR-UHFFFAOYSA-N
MW359.88 g/mol
LogP3.92
Rot. Bonds3

About 6-(5-chloro-2-hydroxyphenyl)-4-[4-(dimethylamino)phenyl]-5,6-dihydro-1H-pyrimidine-2-thione

6-(5-chloro-2-hydroxyphenyl)-4-[4-(dimethylamino)phenyl]-5,6-dihydro-1H-pyrimidine-2-thione (PubChem CID 3005881) has the molecular formula C18H18ClN3OS and a molecular weight of 359.88 g/mol. Its IUPAC name is 6-(5-chloro-2-hydroxyphenyl)-4-[4-(dimethylamino)phenyl]-5,6-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(5-chloro-2-hydroxyphenyl)-4-[4-(dimethylamino)phenyl]-5,6-dihydro-1H-pyrimidine-2-thione
PubChem CID3005881
Molecular FormulaC18H18ClN3OS
Molecular Weight359.88 g/mol
Exact Mass359.09
IUPAC Name6-(5-chloro-2-hydroxyphenyl)-4-[4-(dimethylamino)phenyl]-5,6-dihydro-1H-pyrimidine-2-thione
SMILESCN(C)c1ccc(C2=NC(=S)NC(c3cc(Cl)ccc3O)C2)cc1
InChIInChI=1S/C18H18ClN3OS/c1-22(2)13-6-3-11(4-7-13)15-10-16(21-18(24)20-15)14-9-12(19)5-8-17(14)23/h3-9,16,23H,10H2,1-2H3,(H,21,24)
InChIKeyOEDPBAWCJUCEGR-UHFFFAOYSA-N
XLogP3.92
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.88
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-2-hydroxyphenyl)-4-[4-(dimethylamino)phenyl]-5,6-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of 6-(5-chloro-2-hydroxyphenyl)-4-[4-(dimethylamino)phenyl]-5,6-dihydro-1H-pyrimidine-2-thione (CID 3005881) is 6-(5-chloro-2-hydroxyphenyl)-4-[4-(dimethylamino)phenyl]-5,6-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(5-chloro-2-hydroxyphenyl)-4-[4-(dimethylamino)phenyl]-5,6-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(5-chloro-2-hydroxyphenyl)-4-[4-(dimethylamino)phenyl]-5,6-dihydro-1H-pyrimidine-2-thione is CN(C)c1ccc(C2=NC(=S)NC(c3cc(Cl)ccc3O)C2)cc1.
What is the InChIKey of 6-(5-chloro-2-hydroxyphenyl)-4-[4-(dimethylamino)phenyl]-5,6-dihydro-1H-pyrimidine-2-thione?
The InChIKey is OEDPBAWCJUCEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3OS/c1-22(2)13-6-3-11(4-7-13)15-10-16(21-18(24)20-15)14-9-12(19)5-8-17(14)23/h3-9,16,23H,10H2,1-2H3,(H,21,24).
What are the key properties of 6-(5-chloro-2-hydroxyphenyl)-4-[4-(dimethylamino)phenyl]-5,6-dihydro-1H-pyrimidine-2-thione?
6-(5-chloro-2-hydroxyphenyl)-4-[4-(dimethylamino)phenyl]-5,6-dihydro-1H-pyrimidine-2-thione has a molecular weight of 359.88 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-2-hydroxyphenyl)-4-[4-(dimethylamino)phenyl]-5,6-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 3005881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).