7-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione

C15H12FN3S3 — CID 6620945

IUPAC7-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
SMILESC=CCn1c(=S)sc2c(SCc3ccc(F)cc3)ncnc21
InChIInChI=1S/C15H12FN3S3/c1-2-7-19-13-12(22-15(19)20)14(18-9-17-13)21-8-10-3-5-11(16)6-4-10/h2-6,9H,1,7-8H2
InChIKeyDZVAPNINLGUMPG-UHFFFAOYSA-N
MW349.48 g/mol
LogP4.84
Rot. Bonds5

About 7-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione

7-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione (PubChem CID 6620945) has the molecular formula C15H12FN3S3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
PubChem CID6620945
Molecular FormulaC15H12FN3S3
Molecular Weight349.48 g/mol
Exact Mass349.02
IUPAC Name7-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione
SMILESC=CCn1c(=S)sc2c(SCc3ccc(F)cc3)ncnc21
InChIInChI=1S/C15H12FN3S3/c1-2-7-19-13-12(22-15(19)20)14(18-9-17-13)21-8-10-3-5-11(16)6-4-10/h2-6,9H,1,7-8H2
InChIKeyDZVAPNINLGUMPG-UHFFFAOYSA-N
XLogP4.84
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)propanedinitrile
CID 2814585
6-[(4-fluorophenyl)methylsulfanyl]-9-methylpurine
CID 11150020
6-[(4-nitrophenyl)methyl]-3-prop-2-enyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 25326908
3-[(4-fluorophenyl)methylsulfanyl]-5-[(2-methoxyphenoxy)methyl]-4-prop-2-enyl-1,2,4-triazole
CID 126333190
3-[(2-chlorophenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazole
CID 19631984
7-(4-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4183488
3-(4-fluorophenyl)-4-prop-2-enyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 7112908
5-fluoro-3-(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one
CID 1299188
7-(3-fluorophenyl)-4-[(4-fluorophenyl)methylsulfanyl]-5-phenylpyrrolo[2,3-d]pyrimidine
CID 4207734
6-(4-ethylanilino)-3-[(4-fluorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755683
2-[(4-fluorophenyl)methylsulfanyl]-5-methylsulfanylpyrimidine
CID 90718949
3-[(4-fluorophenyl)methylsulfanyl]-6-(4-methylanilino)-4-prop-2-enyl-1,2,4-triazin-5-one
CID 35755696

Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The IUPAC name of 7-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione (CID 6620945) is 7-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione.
What is the SMILES notation for 7-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The canonical SMILES for 7-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione is C=CCn1c(=S)sc2c(SCc3ccc(F)cc3)ncnc21.
What is the InChIKey of 7-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
The InChIKey is DZVAPNINLGUMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3S3/c1-2-7-19-13-12(22-15(19)20)14(18-9-17-13)21-8-10-3-5-11(16)6-4-10/h2-6,9H,1,7-8H2.
What are the key properties of 7-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione?
7-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione has a molecular weight of 349.48 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidine-2-thione is sourced from PubChem (CID 6620945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).