N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide

C18H10N6O3S — CID 4101473

IUPACN-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide
SMILESN#CC(=NNc1ccccc1[N+](=O)[O-])c1nc2sc3ccccc3c2c(=O)[nH]1
InChIInChI=1S/C18H10N6O3S/c19-9-12(23-22-11-6-2-3-7-13(11)24(26)27)16-20-17(25)15-10-5-1-4-8-14(10)28-18(15)21-16/h1-8,22H,(H,20,21,25)
InChIKeyGUHXLZMIFGDGSW-UHFFFAOYSA-N
MW390.38 g/mol
LogP3.39
Rot. Bonds4

About N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide

N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide (PubChem CID 4101473) has the molecular formula C18H10N6O3S and a molecular weight of 390.38 g/mol. Its IUPAC name is N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide.

Molecular Properties

Compound NameN-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide
PubChem CID4101473
Molecular FormulaC18H10N6O3S
Molecular Weight390.38 g/mol
Exact Mass390.05
IUPAC NameN-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide
SMILESN#CC(=NNc1ccccc1[N+](=O)[O-])c1nc2sc3ccccc3c2c(=O)[nH]1
InChIInChI=1S/C18H10N6O3S/c19-9-12(23-22-11-6-2-3-7-13(11)24(26)27)16-20-17(25)15-10-5-1-4-8-14(10)28-18(15)21-16/h1-8,22H,(H,20,21,25)
InChIKeyGUHXLZMIFGDGSW-UHFFFAOYSA-N
XLogP3.39
TPSA137.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide?
The IUPAC name of N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide (CID 4101473) is N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide.
What is the SMILES notation for N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide?
The canonical SMILES for N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide is N#CC(=NNc1ccccc1[N+](=O)[O-])c1nc2sc3ccccc3c2c(=O)[nH]1.
What is the InChIKey of N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide?
The InChIKey is GUHXLZMIFGDGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N6O3S/c19-9-12(23-22-11-6-2-3-7-13(11)24(26)27)16-20-17(25)15-10-5-1-4-8-14(10)28-18(15)21-16/h1-8,22H,(H,20,21,25).
What are the key properties of N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide?
N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide has a molecular weight of 390.38 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitroanilino)-4-oxo-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboximidoyl cyanide is sourced from PubChem (CID 4101473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).