6-[4-[(4-chlorophenyl)methoxy]phenyl]-1H-pyrimidine-2-thione

C17H13ClN2OS — CID 66490192

IUPAC6-[4-[(4-chlorophenyl)methoxy]phenyl]-1H-pyrimidine-2-thione
SMILESS=c1nccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)[nH]1
InChIInChI=1S/C17H13ClN2OS/c18-14-5-1-12(2-6-14)11-21-15-7-3-13(4-8-15)16-9-10-19-17(22)20-16/h1-10H,11H2,(H,19,20,22)
InChIKeyKFFXNNUVQVAXQT-UHFFFAOYSA-N
MW328.82 g/mol
LogP5.04
Rot. Bonds4

About 6-[4-[(4-chlorophenyl)methoxy]phenyl]-1H-pyrimidine-2-thione

6-[4-[(4-chlorophenyl)methoxy]phenyl]-1H-pyrimidine-2-thione (PubChem CID 66490192) has the molecular formula C17H13ClN2OS and a molecular weight of 328.82 g/mol. Its IUPAC name is 6-[4-[(4-chlorophenyl)methoxy]phenyl]-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-[4-[(4-chlorophenyl)methoxy]phenyl]-1H-pyrimidine-2-thione
PubChem CID66490192
Molecular FormulaC17H13ClN2OS
Molecular Weight328.82 g/mol
Exact Mass328.04
IUPAC Name6-[4-[(4-chlorophenyl)methoxy]phenyl]-1H-pyrimidine-2-thione
SMILESS=c1nccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)[nH]1
InChIInChI=1S/C17H13ClN2OS/c18-14-5-1-12(2-6-14)11-21-15-7-3-13(4-8-15)16-9-10-19-17(22)20-16/h1-10H,11H2,(H,19,20,22)
InChIKeyKFFXNNUVQVAXQT-UHFFFAOYSA-N
XLogP5.04
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.82
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-chlorophenyl)methoxy]phenyl] hydrogen carbonate
CID 146594775
1-chloro-4-[(4-phenoxyphenoxy)methyl]benzene
CID 54171722
1-benzyl-4-[(4-chlorophenyl)methoxy]benzene
CID 54328540
6-(2,4-dichlorophenyl)-1H-pyrimidine-2-thione
CID 4773626
5-[4-[(4-chlorophenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine
CID 91681816
4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]-1H-1,2,4-triazole-5-thione
CID 4727335
N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine
CID 4227429
[1-[4-[(4-chlorophenyl)methoxy]phenyl]-1-hydroxypropan-2-yl]azanium chloride
CID 110184492
(NE)-N-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 5350180
2-[3-[(4-chlorophenyl)methoxy]phenyl]-1H-imidazole
CID 110539317
1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-methylmethanamine;hydrochloride
CID 6458719
5-[(4-chlorophenyl)methoxy]-2-fluoropyridine
CID 115282951

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-chlorophenyl)methoxy]phenyl]-1H-pyrimidine-2-thione?
The IUPAC name of 6-[4-[(4-chlorophenyl)methoxy]phenyl]-1H-pyrimidine-2-thione (CID 66490192) is 6-[4-[(4-chlorophenyl)methoxy]phenyl]-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-[4-[(4-chlorophenyl)methoxy]phenyl]-1H-pyrimidine-2-thione?
The canonical SMILES for 6-[4-[(4-chlorophenyl)methoxy]phenyl]-1H-pyrimidine-2-thione is S=c1nccc(-c2ccc(OCc3ccc(Cl)cc3)cc2)[nH]1.
What is the InChIKey of 6-[4-[(4-chlorophenyl)methoxy]phenyl]-1H-pyrimidine-2-thione?
The InChIKey is KFFXNNUVQVAXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2OS/c18-14-5-1-12(2-6-14)11-21-15-7-3-13(4-8-15)16-9-10-19-17(22)20-16/h1-10H,11H2,(H,19,20,22).
What are the key properties of 6-[4-[(4-chlorophenyl)methoxy]phenyl]-1H-pyrimidine-2-thione?
6-[4-[(4-chlorophenyl)methoxy]phenyl]-1H-pyrimidine-2-thione has a molecular weight of 328.82 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-chlorophenyl)methoxy]phenyl]-1H-pyrimidine-2-thione is sourced from PubChem (CID 66490192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).