2-imino-6-nitrochromene-3-carbothioamide

C10H7N3O3S — CID 5365432

IUPAC2-imino-6-nitrochromene-3-carbothioamide
SMILES[H]/N=c1\oc2ccc([N+](=O)[O-])cc2cc1C(N)=S
InChIInChI=1S/C10H7N3O3S/c11-9-7(10(12)17)4-5-3-6(13(14)15)1-2-8(5)16-9/h1-4,11H,(H2,12,17)/b11-9-
InChIKeyOPVVGXXCFRSJKN-LUAWRHEFSA-N
MW249.25 g/mol
LogP1.45
Rot. Bonds2

About 2-imino-6-nitrochromene-3-carbothioamide

2-imino-6-nitrochromene-3-carbothioamide (PubChem CID 5365432) has the molecular formula C10H7N3O3S and a molecular weight of 249.25 g/mol. Its IUPAC name is 2-imino-6-nitrochromene-3-carbothioamide.

Molecular Properties

Compound Name2-imino-6-nitrochromene-3-carbothioamide
PubChem CID5365432
Molecular FormulaC10H7N3O3S
Molecular Weight249.25 g/mol
Exact Mass249.02
IUPAC Name2-imino-6-nitrochromene-3-carbothioamide
SMILES[H]/N=c1\oc2ccc([N+](=O)[O-])cc2cc1C(N)=S
InChIInChI=1S/C10H7N3O3S/c11-9-7(10(12)17)4-5-3-6(13(14)15)1-2-8(5)16-9/h1-4,11H,(H2,12,17)/b11-9-
InChIKeyOPVVGXXCFRSJKN-LUAWRHEFSA-N
XLogP1.45
TPSA106.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-imino-7-nitrochromene-3-carbothioamide
CID 175404681
1-(2-imino-6-nitrochromen-3-yl)-2,2-dimethylpropan-1-one
CID 19288930
2-imino-N-(4-methoxyphenyl)-6-nitrochromene-3-carboxamide
CID 19573970
N-(4-acetylphenyl)-2-imino-6-nitrochromene-3-carboxamide
CID 19574015
N-(3-cyanothiophen-2-yl)-2-imino-6-nitrochromene-3-carboxamide
CID 19289075
ethyl 2-[(2-imino-6-nitrochromene-3-carbonyl)amino]thiophene-3-carboxylate
CID 17379742
[1-(6-nitro-2-oxochromen-3-yl)ethylideneamino]thiourea
CID 4033576
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
5-nitro-1-benzofuran-2-carbohydrazide
CID 30772172
3-(5-nitro-1-benzofuran-2-yl)prop-2-enoic acid
CID 53396381
2-(4-aminophenyl)-1-benzofuran-5-amine;5-nitro-2-(4-nitrophenyl)-1-benzofuran
CID 157129388
[2-imino-2-(5-nitro-1-benzofuran-2-yl)ethyl] methanesulfonate
CID 22301861

Frequently Asked Questions

What is the IUPAC name of 2-imino-6-nitrochromene-3-carbothioamide?
The IUPAC name of 2-imino-6-nitrochromene-3-carbothioamide (CID 5365432) is 2-imino-6-nitrochromene-3-carbothioamide.
What is the SMILES notation for 2-imino-6-nitrochromene-3-carbothioamide?
The canonical SMILES for 2-imino-6-nitrochromene-3-carbothioamide is [H]/N=c1\oc2ccc([N+](=O)[O-])cc2cc1C(N)=S.
What is the InChIKey of 2-imino-6-nitrochromene-3-carbothioamide?
The InChIKey is OPVVGXXCFRSJKN-LUAWRHEFSA-N. The full InChI is InChI=1S/C10H7N3O3S/c11-9-7(10(12)17)4-5-3-6(13(14)15)1-2-8(5)16-9/h1-4,11H,(H2,12,17)/b11-9-.
What are the key properties of 2-imino-6-nitrochromene-3-carbothioamide?
2-imino-6-nitrochromene-3-carbothioamide has a molecular weight of 249.25 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-6-nitrochromene-3-carbothioamide is sourced from PubChem (CID 5365432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).