5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one

C34H23BrN14O2S4 — CID 159821694

IUPAC5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one
SMILESBrCc1cccc(-c2nn[nH]n2)c1.[C-]#[N+]c1c(-c2cccs2)[nH]c(=S)[nH]c1=O.[C-]#[N+]c1c(-c2cccs2)nc(SCc2cccc(-c3nn[nH]n3)c2)[nH]c1=O
InChIInChI=1S/C17H11N7OS2.C9H5N3OS2.C8H7BrN4/c1-18-14-13(12-6-3-7-26-12)19-17(20-16(14)25)27-9-10-4-2-5-11(8-10)15-21-23-24-22-15;1-10-7-6(5-3-2-4-15-5)11-9(14)12-8(7)13;9-5-6-2-1-3-7(4-6)8-10-12-13-11-8/h2-8H,9H2,(H,19,20,25)(H,21,22,23,24);2-4H,(H2,11,12,13,14);1-4H,5H2,(H,10,11,12,13)
InChIKeyNMHXXCHTWCVHDX-UHFFFAOYSA-N
MW867.83 g/mol
LogP7.99
Rot. Bonds8

About 5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one

5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one (PubChem CID 159821694) has the molecular formula C34H23BrN14O2S4 and a molecular weight of 867.83 g/mol. Its IUPAC name is 5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one
PubChem CID159821694
Molecular FormulaC34H23BrN14O2S4
Molecular Weight867.83 g/mol
Exact Mass866.02
IUPAC Name5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one
SMILESBrCc1cccc(-c2nn[nH]n2)c1.[C-]#[N+]c1c(-c2cccs2)[nH]c(=S)[nH]c1=O.[C-]#[N+]c1c(-c2cccs2)nc(SCc2cccc(-c3nn[nH]n3)c2)[nH]c1=O
InChIInChI=1S/C17H11N7OS2.C9H5N3OS2.C8H7BrN4/c1-18-14-13(12-6-3-7-26-12)19-17(20-16(14)25)27-9-10-4-2-5-11(8-10)15-21-23-24-22-15;1-10-7-6(5-3-2-4-15-5)11-9(14)12-8(7)13;9-5-6-2-1-3-7(4-6)8-10-12-13-11-8/h2-8H,9H2,(H,19,20,25)(H,21,22,23,24);2-4H,(H2,11,12,13,14);1-4H,5H2,(H,10,11,12,13)
InChIKeyNMHXXCHTWCVHDX-UHFFFAOYSA-N
XLogP7.99
TPSA212.04 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.83
LogP ≤ 57.99
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one (CID 159821694) is 5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one is BrCc1cccc(-c2nn[nH]n2)c1.[C-]#[N+]c1c(-c2cccs2)[nH]c(=S)[nH]c1=O.[C-]#[N+]c1c(-c2cccs2)nc(SCc2cccc(-c3nn[nH]n3)c2)[nH]c1=O.
What is the InChIKey of 5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The InChIKey is NMHXXCHTWCVHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N7OS2.C9H5N3OS2.C8H7BrN4/c1-18-14-13(12-6-3-7-26-12)19-17(20-16(14)25)27-9-10-4-2-5-11(8-10)15-21-23-24-22-15;1-10-7-6(5-3-2-4-15-5)11-9(14)12-8(7)13;9-5-6-2-1-3-7(4-6)8-10-12-13-11-8/h2-8H,9H2,(H,19,20,25)(H,21,22,23,24);2-4H,(H2,11,12,13,14);1-4H,5H2,(H,10,11,12,13).
What are the key properties of 5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one has a molecular weight of 867.83 g/mol, XLogP of 7.99, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 159821694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).