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

C38H39BrN14O2S4 — CID 159738830

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;methane
SMILESBrCc1cccc(-c2nn[nH]n2)c1.C.C.C.C.[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.C8H7BrN4.4CH4/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);4*1H4
InChIKeyNCEKTLQHOZPQNF-UHFFFAOYSA-N
MW932.00 g/mol
LogP10.54
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;methane

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 (PubChem CID 159738830) has the molecular formula C38H39BrN14O2S4 and a molecular weight of 932.00 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;methane.

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;methane
PubChem CID159738830
Molecular FormulaC38H39BrN14O2S4
Molecular Weight932.00 g/mol
Exact Mass930.14
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;methane
SMILESBrCc1cccc(-c2nn[nH]n2)c1.C.C.C.C.[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.C8H7BrN4.4CH4/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);4*1H4
InChIKeyNCEKTLQHOZPQNF-UHFFFAOYSA-N
XLogP10.54
TPSA212.04 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.00
LogP ≤ 510.54
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 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 with MolForge

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Related Compounds

5-[3-(bromomethyl)phenyl]-2H-tetrazole;6-oxo-2-sulfanyl-4-thiophen-3-yl-1H-pyridine-3-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-3-yl-1H-pyridine-3-carbonitrile
CID 158211105
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 159355246
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
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
2-[(3-ethylphenyl)methylsulfanyl]-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile;6-oxo-2-[[3-(2H-tetrazol-5-yl)phenyl]methylsulfanyl]-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
CID 160684373
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
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
CID 161724816

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;methane?
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;methane (CID 159738830) 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;methane.
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;methane?
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;methane is BrCc1cccc(-c2nn[nH]n2)c1.C.C.C.C.[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;methane?
The InChIKey is NCEKTLQHOZPQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N7OS2.C9H5N3OS2.C8H7BrN4.4CH4/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);4*1H4.
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;methane?
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 has a molecular weight of 932.00 g/mol, XLogP of 10.54, 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;methane is sourced from PubChem (CID 159738830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).