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

C34H26BrN15O2S4 — CID 161431153

IUPAC5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-(1,3-thiazol-2-yl)-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one;methane
SMILESBrCc1cccc(-c2nn[nH]n2)c1.C.[C-]#[N+]c1c(-c2cccs2)nc(SCc2cccc(-c3nn[nH]n3)c2)[nH]c1=O.[C-]#[N+]c1c(-c2nccs2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C17H11N7OS2.C8H7BrN4.C8H4N4OS2.CH4/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;9-5-6-2-1-3-7(4-6)8-10-12-13-11-8;1-9-4-5(7-10-2-3-15-7)11-8(14)12-6(4)13;/h2-8H,9H2,(H,19,20,25)(H,21,22,23,24);1-4H,5H2,(H,10,11,12,13);2-3H,(H2,11,12,13,14);1H4
InChIKeyVYAKAVGCNYPHHX-UHFFFAOYSA-N
MW884.86 g/mol
LogP8.03
Rot. Bonds8

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

5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-(1,3-thiazol-2-yl)-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one;methane (PubChem CID 161431153) has the molecular formula C34H26BrN15O2S4 and a molecular weight of 884.86 g/mol. Its IUPAC name is 5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-(1,3-thiazol-2-yl)-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one;methane.

Molecular Properties

Compound Name5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-(1,3-thiazol-2-yl)-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one;methane
PubChem CID161431153
Molecular FormulaC34H26BrN15O2S4
Molecular Weight884.86 g/mol
Exact Mass883.05
IUPAC Name5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-(1,3-thiazol-2-yl)-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one;methane
SMILESBrCc1cccc(-c2nn[nH]n2)c1.C.[C-]#[N+]c1c(-c2cccs2)nc(SCc2cccc(-c3nn[nH]n3)c2)[nH]c1=O.[C-]#[N+]c1c(-c2nccs2)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C17H11N7OS2.C8H7BrN4.C8H4N4OS2.CH4/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;9-5-6-2-1-3-7(4-6)8-10-12-13-11-8;1-9-4-5(7-10-2-3-15-7)11-8(14)12-6(4)13;/h2-8H,9H2,(H,19,20,25)(H,21,22,23,24);1-4H,5H2,(H,10,11,12,13);2-3H,(H2,11,12,13,14);1H4
InChIKeyVYAKAVGCNYPHHX-UHFFFAOYSA-N
XLogP8.03
TPSA224.93 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.86
LogP ≤ 58.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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;methane
CID 159738830
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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-(1,3-thiazol-2-yl)-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one;methane?
The IUPAC name of 5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-(1,3-thiazol-2-yl)-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one;methane (CID 161431153) is 5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-(1,3-thiazol-2-yl)-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one;methane.
What is the SMILES notation for 5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-(1,3-thiazol-2-yl)-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one;methane?
The canonical SMILES for 5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-(1,3-thiazol-2-yl)-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one;methane is BrCc1cccc(-c2nn[nH]n2)c1.C.[C-]#[N+]c1c(-c2cccs2)nc(SCc2cccc(-c3nn[nH]n3)c2)[nH]c1=O.[C-]#[N+]c1c(-c2nccs2)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-(1,3-thiazol-2-yl)-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one;methane?
The InChIKey is VYAKAVGCNYPHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N7OS2.C8H7BrN4.C8H4N4OS2.CH4/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;9-5-6-2-1-3-7(4-6)8-10-12-13-11-8;1-9-4-5(7-10-2-3-15-7)11-8(14)12-6(4)13;/h2-8H,9H2,(H,19,20,25)(H,21,22,23,24);1-4H,5H2,(H,10,11,12,13);2-3H,(H2,11,12,13,14);1H4.
What are the key properties of 5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-(1,3-thiazol-2-yl)-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one;methane?
5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-(1,3-thiazol-2-yl)-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one;methane has a molecular weight of 884.86 g/mol, XLogP of 8.03, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(bromomethyl)phenyl]-2H-tetrazole;5-isocyano-2-sulfanylidene-6-(1,3-thiazol-2-yl)-1H-pyrimidin-4-one;5-isocyano-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidin-6-one;methane is sourced from PubChem (CID 161431153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).