5-(4-fluorophenyl)-7-methylimino-3-phenyl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione

C18H15FN4S2 — CID 135953331

IUPAC5-(4-fluorophenyl)-7-methylimino-3-phenyl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
SMILESC/N=C1\NC(c2ccc(F)cc2)Nc2c1sc(=S)n2-c1ccccc1
InChIInChI=1S/C18H15FN4S2/c1-20-16-14-17(22-15(21-16)11-7-9-12(19)10-8-11)23(18(24)25-14)13-5-3-2-4-6-13/h2-10,15,22H,1H3,(H,20,21)
InChIKeyNOEOMVLUYOUFSP-UHFFFAOYSA-N
MW370.48 g/mol
LogP4.50
Rot. Bonds2

About 5-(4-fluorophenyl)-7-methylimino-3-phenyl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione

5-(4-fluorophenyl)-7-methylimino-3-phenyl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione (PubChem CID 135953331) has the molecular formula C18H15FN4S2 and a molecular weight of 370.48 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-methylimino-3-phenyl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione.

Molecular Properties

Compound Name5-(4-fluorophenyl)-7-methylimino-3-phenyl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
PubChem CID135953331
Molecular FormulaC18H15FN4S2
Molecular Weight370.48 g/mol
Exact Mass370.07
IUPAC Name5-(4-fluorophenyl)-7-methylimino-3-phenyl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
SMILESC/N=C1\NC(c2ccc(F)cc2)Nc2c1sc(=S)n2-c1ccccc1
InChIInChI=1S/C18H15FN4S2/c1-20-16-14-17(22-15(21-16)11-7-9-12(19)10-8-11)23(18(24)25-14)13-5-3-2-4-6-13/h2-10,15,22H,1H3,(H,20,21)
InChIKeyNOEOMVLUYOUFSP-UHFFFAOYSA-N
XLogP4.50
TPSA41.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-methylimino-3,5-diphenyl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
CID 135953342
5-(4-ethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3260141
(5S)-5-(3,4-dimethoxyphenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 1105759
(5R)-3-phenyl-2-sulfanylidene-5-thiophen-2-yl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 684991
5-(2-chlorophenyl)-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 2859854
hexakis(5-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-3-phenyl-2-sulfanylidene-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one);toluene
CID 155823117
(4S)-3,3-difluoro-4-(4-fluorophenyl)-1-phenylazetidin-2-one
CID 2316341
3-(4-fluorophenyl)-2-sulfanylidene-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135436380
6-(4-fluorophenyl)-3-(2-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 4068565
(7S)-7-(4-fluorophenyl)-1-phenyl-1,4-diazepane
CID 124565935
4-benzylimino-6-(4-fluorophenyl)-1,3,5-triazinan-2-one
CID 137129940
5,5-dimethyl-3-phenyl-6-(phenylhydrazinylidene)-2-sulfanylidene-4H-1,3-benzothiazol-7-one
CID 134821447

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-7-methylimino-3-phenyl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The IUPAC name of 5-(4-fluorophenyl)-7-methylimino-3-phenyl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione (CID 135953331) is 5-(4-fluorophenyl)-7-methylimino-3-phenyl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione.
What is the SMILES notation for 5-(4-fluorophenyl)-7-methylimino-3-phenyl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The canonical SMILES for 5-(4-fluorophenyl)-7-methylimino-3-phenyl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione is C/N=C1\NC(c2ccc(F)cc2)Nc2c1sc(=S)n2-c1ccccc1.
What is the InChIKey of 5-(4-fluorophenyl)-7-methylimino-3-phenyl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The InChIKey is NOEOMVLUYOUFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4S2/c1-20-16-14-17(22-15(21-16)11-7-9-12(19)10-8-11)23(18(24)25-14)13-5-3-2-4-6-13/h2-10,15,22H,1H3,(H,20,21).
What are the key properties of 5-(4-fluorophenyl)-7-methylimino-3-phenyl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
5-(4-fluorophenyl)-7-methylimino-3-phenyl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione has a molecular weight of 370.48 g/mol, XLogP of 4.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7-methylimino-3-phenyl-5,6-dihydro-4H-[1,3]thiazolo[4,5-d]pyrimidine-2-thione is sourced from PubChem (CID 135953331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).