(5-carbamoyl-1H-imidazol-4-yl)iminoazanium;isocyanato(methylsulfanyl)methane;3-(methylsulfanylmethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

C14H19N12O4S2+ — CID 159291810

IUPAC(5-carbamoyl-1H-imidazol-4-yl)iminoazanium;isocyanato(methylsulfanyl)methane;3-(methylsulfanylmethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
SMILESCSCN=C=O.CSCn1nnc2c(C(N)=O)ncn2c1=O.NC(=O)c1[nH]cnc1N=[NH2+]
InChIInChI=1S/C7H8N6O2S.C4H5N5O.C3H5NOS/c1-16-3-13-7(15)12-2-9-4(5(8)14)6(12)10-11-13;5-3(10)2-4(9-6)8-1-7-2;1-6-3-4-2-5/h2H,3H2,1H3,(H2,8,14);1,6H,(H2,5,10)(H,7,8);3H2,1H3/p+1
InChIKeyLAFKEVYCVGOGBW-UHFFFAOYSA-O
MW483.52 g/mol
LogP-2.30
Rot. Bonds7

About (5-carbamoyl-1H-imidazol-4-yl)iminoazanium;isocyanato(methylsulfanyl)methane;3-(methylsulfanylmethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

(5-carbamoyl-1H-imidazol-4-yl)iminoazanium;isocyanato(methylsulfanyl)methane;3-(methylsulfanylmethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (PubChem CID 159291810) has the molecular formula C14H19N12O4S2+ and a molecular weight of 483.52 g/mol. Its IUPAC name is (5-carbamoyl-1H-imidazol-4-yl)iminoazanium;isocyanato(methylsulfanyl)methane;3-(methylsulfanylmethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.

Molecular Properties

Compound Name(5-carbamoyl-1H-imidazol-4-yl)iminoazanium;isocyanato(methylsulfanyl)methane;3-(methylsulfanylmethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
PubChem CID159291810
Molecular FormulaC14H19N12O4S2+
Molecular Weight483.52 g/mol
Exact Mass483.11
IUPAC Name(5-carbamoyl-1H-imidazol-4-yl)iminoazanium;isocyanato(methylsulfanyl)methane;3-(methylsulfanylmethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
SMILESCSCN=C=O.CSCn1nnc2c(C(N)=O)ncn2c1=O.NC(=O)c1[nH]cnc1N=[NH2+]
InChIInChI=1S/C7H8N6O2S.C4H5N5O.C3H5NOS/c1-16-3-13-7(15)12-2-9-4(5(8)14)6(12)10-11-13;5-3(10)2-4(9-6)8-1-7-2;1-6-3-4-2-5/h2H,3H2,1H3,(H2,8,14);1,6H,(H2,5,10)(H,7,8);3H2,1H3/p+1
InChIKeyLAFKEVYCVGOGBW-UHFFFAOYSA-O
XLogP-2.30
TPSA247.32 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 5-2.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-diazenyl-1H-imidazole-5-carboxamide;2-isocyanatoethylbenzene;4-oxo-3-(2-phenylethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 159745816
4-oxo-3-(2,2,2-trifluoroethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 10491686
3-(2-amino-2-oxoethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)acetic acid
CID 159831147
4-oxo-3-(2-trimethylsilylethoxymethyl)imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 10710093
4-amino-1H-imidazole-5-carboxamide;5-carbamoyl-1H-imidazole-4-diazonium;hydron;3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 158103922
3-methyl-4-oxoimidazo[5,1-d](611C)[1,2,3,5]tetrazine-8-carboxamide
CID 10954410
3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;hydrate
CID 69172078
ethyl 2-[[2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)acetyl]amino]acetate
CID 10663669
2-hydroxybutanedioic acid;bis(3-methyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide)
CID 139255222
methane;3-(methoxymethyl)-8-(3-methoxypropanoyl)imidazo[5,1-d][1,2,3,5]tetrazin-4-one;3-(methoxymethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide;4-oxo-3H-imidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
CID 161349223
methyl (2S)-2-(8-carbamoyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazin-3-yl)-3-hydroxy-2-methylpropanoate
CID 59567460
4-(butan-2-ylideneamino)-1H-imidazole-5-carboxamide
CID 174089409

Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-1H-imidazol-4-yl)iminoazanium;isocyanato(methylsulfanyl)methane;3-(methylsulfanylmethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The IUPAC name of (5-carbamoyl-1H-imidazol-4-yl)iminoazanium;isocyanato(methylsulfanyl)methane;3-(methylsulfanylmethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (CID 159291810) is (5-carbamoyl-1H-imidazol-4-yl)iminoazanium;isocyanato(methylsulfanyl)methane;3-(methylsulfanylmethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.
What is the SMILES notation for (5-carbamoyl-1H-imidazol-4-yl)iminoazanium;isocyanato(methylsulfanyl)methane;3-(methylsulfanylmethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The canonical SMILES for (5-carbamoyl-1H-imidazol-4-yl)iminoazanium;isocyanato(methylsulfanyl)methane;3-(methylsulfanylmethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide is CSCN=C=O.CSCn1nnc2c(C(N)=O)ncn2c1=O.NC(=O)c1[nH]cnc1N=[NH2+].
What is the InChIKey of (5-carbamoyl-1H-imidazol-4-yl)iminoazanium;isocyanato(methylsulfanyl)methane;3-(methylsulfanylmethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
The InChIKey is LAFKEVYCVGOGBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H8N6O2S.C4H5N5O.C3H5NOS/c1-16-3-13-7(15)12-2-9-4(5(8)14)6(12)10-11-13;5-3(10)2-4(9-6)8-1-7-2;1-6-3-4-2-5/h2H,3H2,1H3,(H2,8,14);1,6H,(H2,5,10)(H,7,8);3H2,1H3/p+1.
What are the key properties of (5-carbamoyl-1H-imidazol-4-yl)iminoazanium;isocyanato(methylsulfanyl)methane;3-(methylsulfanylmethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?
(5-carbamoyl-1H-imidazol-4-yl)iminoazanium;isocyanato(methylsulfanyl)methane;3-(methylsulfanylmethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide has a molecular weight of 483.52 g/mol, XLogP of -2.30, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-1H-imidazol-4-yl)iminoazanium;isocyanato(methylsulfanyl)methane;3-(methylsulfanylmethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide is sourced from PubChem (CID 159291810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).