2-[[6-butyl-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile

C19H20N4OS3 — CID 4064735

IUPAC2-[[6-butyl-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile
SMILESCCCCn1c(SCC#N)nc2c(sc(=S)n2CCc2ccccc2)c1=O
InChIInChI=1S/C19H20N4OS3/c1-2-3-11-23-17(24)15-16(21-18(23)26-13-10-20)22(19(25)27-15)12-9-14-7-5-4-6-8-14/h4-8H,2-3,9,11-13H2,1H3
InChIKeyJYMVTYFSQLDRSZ-UHFFFAOYSA-N
MW416.60 g/mol
LogP4.65
Rot. Bonds8

About 2-[[6-butyl-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile

2-[[6-butyl-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile (PubChem CID 4064735) has the molecular formula C19H20N4OS3 and a molecular weight of 416.60 g/mol. Its IUPAC name is 2-[[6-butyl-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile.

Molecular Properties

Compound Name2-[[6-butyl-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile
PubChem CID4064735
Molecular FormulaC19H20N4OS3
Molecular Weight416.60 g/mol
Exact Mass416.08
IUPAC Name2-[[6-butyl-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile
SMILESCCCCn1c(SCC#N)nc2c(sc(=S)n2CCc2ccccc2)c1=O
InChIInChI=1S/C19H20N4OS3/c1-2-3-11-23-17(24)15-16(21-18(23)26-13-10-20)22(19(25)27-15)12-9-14-7-5-4-6-8-14/h4-8H,2-3,9,11-13H2,1H3
InChIKeyJYMVTYFSQLDRSZ-UHFFFAOYSA-N
XLogP4.65
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-but-2-ynylsulfanyl-6-(2-methoxyphenyl)-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 155977492
6-butyl-3-(2-methoxyphenyl)-5-(pyridin-4-ylmethylsulfanyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 3557037
3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propyl-diethylazanium
CID 9375415
4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
CID 7875313
5-[(3-nitrophenyl)methylsulfanyl]-6-phenyl-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 23877945
ethyl 4-[5-(cyanomethylsulfanyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-3-yl]benzoate
CID 3598840
N-benzyl-4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]butanamide
CID 5097572
N-cyclohexyl-2-[[6-(2-methoxyphenyl)-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 23904957
2-[4-oxo-3-(2-phenylethyl)-7-(piperidine-1-carbonyl)quinazolin-2-yl]sulfanylacetonitrile
CID 15997017
2-ethylsulfanyl-3-(2-phenylethyl)pteridin-4-one
CID 146271710
6-ethyl-2-(2-hydroxyethylsulfanyl)-3-(2-phenylethyl)thieno[2,3-d]pyrimidin-4-one
CID 17446128
2-(3-butyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetonitrile
CID 2967958

Frequently Asked Questions

What is the IUPAC name of 2-[[6-butyl-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile?
The IUPAC name of 2-[[6-butyl-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile (CID 4064735) is 2-[[6-butyl-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile.
What is the SMILES notation for 2-[[6-butyl-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile?
The canonical SMILES for 2-[[6-butyl-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile is CCCCn1c(SCC#N)nc2c(sc(=S)n2CCc2ccccc2)c1=O.
What is the InChIKey of 2-[[6-butyl-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile?
The InChIKey is JYMVTYFSQLDRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS3/c1-2-3-11-23-17(24)15-16(21-18(23)26-13-10-20)22(19(25)27-15)12-9-14-7-5-4-6-8-14/h4-8H,2-3,9,11-13H2,1H3.
What are the key properties of 2-[[6-butyl-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile?
2-[[6-butyl-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile has a molecular weight of 416.60 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-butyl-7-oxo-3-(2-phenylethyl)-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]acetonitrile is sourced from PubChem (CID 4064735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).