3-[3-(bromomethyl)phenyl]-4H-1,2,4-oxadiazol-5-one;3-[3-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-4H-1,2,4-oxadiazol-5-one;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;methane

C37H27BrN10O6S4 — CID 159998103

IUPAC3-[3-(bromomethyl)phenyl]-4H-1,2,4-oxadiazol-5-one;3-[3-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-4H-1,2,4-oxadiazol-5-one;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;methane
SMILESC.O=c1[nH]c(-c2cccc(CBr)c2)no1.[C-]#[N+]c1c(-c2cccs2)[nH]c(=S)[nH]c1=O.[C-]#[N+]c1c(-c2cccs2)nc(SCc2cccc(-c3noc(=O)[nH]3)c2)[nH]c1=O
InChIInChI=1S/C18H11N5O3S2.C9H7BrN2O2.C9H5N3OS2.CH4/c1-19-14-13(12-6-3-7-27-12)20-17(22-16(14)24)28-9-10-4-2-5-11(8-10)15-21-18(25)26-23-15;10-5-6-2-1-3-7(4-6)8-11-9(13)14-12-8;1-10-7-6(5-3-2-4-15-5)11-9(14)12-8(7)13;/h2-8H,9H2,(H,20,22,24)(H,21,23,25);1-4H,5H2,(H,11,12,13);2-4H,(H2,11,12,13,14);1H4
InChIKeyOHUOQSVJPNWHTF-UHFFFAOYSA-N
MW915.86 g/mol
LogP8.96
Rot. Bonds8

About 3-[3-(bromomethyl)phenyl]-4H-1,2,4-oxadiazol-5-one;3-[3-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-4H-1,2,4-oxadiazol-5-one;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;methane

3-[3-(bromomethyl)phenyl]-4H-1,2,4-oxadiazol-5-one;3-[3-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-4H-1,2,4-oxadiazol-5-one;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;methane (PubChem CID 159998103) has the molecular formula C37H27BrN10O6S4 and a molecular weight of 915.86 g/mol. Its IUPAC name is 3-[3-(bromomethyl)phenyl]-4H-1,2,4-oxadiazol-5-one;3-[3-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-4H-1,2,4-oxadiazol-5-one;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;methane.

Molecular Properties

Compound Name3-[3-(bromomethyl)phenyl]-4H-1,2,4-oxadiazol-5-one;3-[3-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-4H-1,2,4-oxadiazol-5-one;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;methane
PubChem CID159998103
Molecular FormulaC37H27BrN10O6S4
Molecular Weight915.86 g/mol
Exact Mass914.02
IUPAC Name3-[3-(bromomethyl)phenyl]-4H-1,2,4-oxadiazol-5-one;3-[3-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-4H-1,2,4-oxadiazol-5-one;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;methane
SMILESC.O=c1[nH]c(-c2cccc(CBr)c2)no1.[C-]#[N+]c1c(-c2cccs2)[nH]c(=S)[nH]c1=O.[C-]#[N+]c1c(-c2cccs2)nc(SCc2cccc(-c3noc(=O)[nH]3)c2)[nH]c1=O
InChIInChI=1S/C18H11N5O3S2.C9H7BrN2O2.C9H5N3OS2.CH4/c1-19-14-13(12-6-3-7-27-12)20-17(22-16(14)24)28-9-10-4-2-5-11(8-10)15-21-18(25)26-23-15;10-5-6-2-1-3-7(4-6)8-11-9(13)14-12-8;1-10-7-6(5-3-2-4-15-5)11-9(14)12-8(7)13;/h2-8H,9H2,(H,20,22,24)(H,21,23,25);1-4H,5H2,(H,11,12,13);2-4H,(H2,11,12,13,14);1H4
InChIKeyOHUOQSVJPNWHTF-UHFFFAOYSA-N
XLogP8.96
TPSA220.90 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.86
LogP ≤ 58.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[3-(bromomethyl)phenyl]-4H-1,2,4-oxadiazol-5-one;3-[3-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-4H-1,2,4-oxadiazol-5-one;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(bromomethyl)phenyl]-4H-1,2,4-oxadiazol-5-one;3-[3-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-4H-1,2,4-oxadiazol-5-one;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;methane?
The IUPAC name of 3-[3-(bromomethyl)phenyl]-4H-1,2,4-oxadiazol-5-one;3-[3-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-4H-1,2,4-oxadiazol-5-one;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;methane (CID 159998103) is 3-[3-(bromomethyl)phenyl]-4H-1,2,4-oxadiazol-5-one;3-[3-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-4H-1,2,4-oxadiazol-5-one;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;methane.
What is the SMILES notation for 3-[3-(bromomethyl)phenyl]-4H-1,2,4-oxadiazol-5-one;3-[3-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-4H-1,2,4-oxadiazol-5-one;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;methane?
The canonical SMILES for 3-[3-(bromomethyl)phenyl]-4H-1,2,4-oxadiazol-5-one;3-[3-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-4H-1,2,4-oxadiazol-5-one;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;methane is C.O=c1[nH]c(-c2cccc(CBr)c2)no1.[C-]#[N+]c1c(-c2cccs2)[nH]c(=S)[nH]c1=O.[C-]#[N+]c1c(-c2cccs2)nc(SCc2cccc(-c3noc(=O)[nH]3)c2)[nH]c1=O.
What is the InChIKey of 3-[3-(bromomethyl)phenyl]-4H-1,2,4-oxadiazol-5-one;3-[3-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-4H-1,2,4-oxadiazol-5-one;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;methane?
The InChIKey is OHUOQSVJPNWHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N5O3S2.C9H7BrN2O2.C9H5N3OS2.CH4/c1-19-14-13(12-6-3-7-27-12)20-17(22-16(14)24)28-9-10-4-2-5-11(8-10)15-21-18(25)26-23-15;10-5-6-2-1-3-7(4-6)8-11-9(13)14-12-8;1-10-7-6(5-3-2-4-15-5)11-9(14)12-8(7)13;/h2-8H,9H2,(H,20,22,24)(H,21,23,25);1-4H,5H2,(H,11,12,13);2-4H,(H2,11,12,13,14);1H4.
What are the key properties of 3-[3-(bromomethyl)phenyl]-4H-1,2,4-oxadiazol-5-one;3-[3-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-4H-1,2,4-oxadiazol-5-one;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;methane?
3-[3-(bromomethyl)phenyl]-4H-1,2,4-oxadiazol-5-one;3-[3-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-4H-1,2,4-oxadiazol-5-one;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;methane has a molecular weight of 915.86 g/mol, XLogP of 8.96, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(bromomethyl)phenyl]-4H-1,2,4-oxadiazol-5-one;3-[3-[(5-isocyano-6-oxo-4-thiophen-2-yl-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]-4H-1,2,4-oxadiazol-5-one;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;methane is sourced from PubChem (CID 159998103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).