(1Z)-2-amino-2-imino-N-(2-nitro-5-thiophen-2-ylanilino)ethanimidoyl cyanide

C13H10N6O2S — CID 172979812

IUPAC(1Z)-2-amino-2-imino-N-(2-nitro-5-thiophen-2-ylanilino)ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(-c2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N6O2S/c14-7-10(13(15)16)18-17-9-6-8(12-2-1-5-22-12)3-4-11(9)19(20)21/h1-6,17H,(H3,15,16)/b18-10+
InChIKeyNFXOTITUBPKRBS-VCHYOVAHSA-N
MW314.33 g/mol
LogP2.55
Rot. Bonds5

About (1Z)-2-amino-2-imino-N-(2-nitro-5-thiophen-2-ylanilino)ethanimidoyl cyanide

(1Z)-2-amino-2-imino-N-(2-nitro-5-thiophen-2-ylanilino)ethanimidoyl cyanide (PubChem CID 172979812) has the molecular formula C13H10N6O2S and a molecular weight of 314.33 g/mol. Its IUPAC name is (1Z)-2-amino-2-imino-N-(2-nitro-5-thiophen-2-ylanilino)ethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-2-imino-N-(2-nitro-5-thiophen-2-ylanilino)ethanimidoyl cyanide
PubChem CID172979812
Molecular FormulaC13H10N6O2S
Molecular Weight314.33 g/mol
Exact Mass314.06
IUPAC Name(1Z)-2-amino-2-imino-N-(2-nitro-5-thiophen-2-ylanilino)ethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(-c2cccs2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N6O2S/c14-7-10(13(15)16)18-17-9-6-8(12-2-1-5-22-12)3-4-11(9)19(20)21/h1-6,17H,(H3,15,16)/b18-10+
InChIKeyNFXOTITUBPKRBS-VCHYOVAHSA-N
XLogP2.55
TPSA141.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931772
(1Z)-2-amino-N-(2-chloro-5-fluoro-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172978153
(1Z)-2-amino-N-(3-fluoro-2-methyl-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172978534
(1Z)-2-amino-N-[2-(bromomethyl)-3-nitroanilino]-2-iminoethanimidoyl cyanide
CID 172980432
(1Z)-2-amino-N-(4-benzoyl-2-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172980011
(1Z)-2-amino-N-(2-bromo-5-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931818
(1Z)-2-amino-2-imino-N-(2-methyl-6-nitroanilino)ethanimidoyl cyanide
CID 172931618
(1Z)-2-amino-N-(2-chloro-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931563
N-(2-nitro-5-thiophen-2-ylphenyl)formamide
CID 168651677
(1Z)-2-amino-2-imino-N-(4-methyl-3-nitroanilino)ethanimidoyl cyanide
CID 172931624
(1Z)-2-amino-2-imino-N-(2-iodo-6-nitroanilino)ethanimidoyl cyanide
CID 172978847
(1Z)-2-amino-N-(2-carbamothioyl-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172980313

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-2-imino-N-(2-nitro-5-thiophen-2-ylanilino)ethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-2-imino-N-(2-nitro-5-thiophen-2-ylanilino)ethanimidoyl cyanide (CID 172979812) is (1Z)-2-amino-2-imino-N-(2-nitro-5-thiophen-2-ylanilino)ethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-2-imino-N-(2-nitro-5-thiophen-2-ylanilino)ethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-2-imino-N-(2-nitro-5-thiophen-2-ylanilino)ethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(-c2cccs2)ccc1[N+](=O)[O-].
What is the InChIKey of (1Z)-2-amino-2-imino-N-(2-nitro-5-thiophen-2-ylanilino)ethanimidoyl cyanide?
The InChIKey is NFXOTITUBPKRBS-VCHYOVAHSA-N. The full InChI is InChI=1S/C13H10N6O2S/c14-7-10(13(15)16)18-17-9-6-8(12-2-1-5-22-12)3-4-11(9)19(20)21/h1-6,17H,(H3,15,16)/b18-10+.
What are the key properties of (1Z)-2-amino-2-imino-N-(2-nitro-5-thiophen-2-ylanilino)ethanimidoyl cyanide?
(1Z)-2-amino-2-imino-N-(2-nitro-5-thiophen-2-ylanilino)ethanimidoyl cyanide has a molecular weight of 314.33 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-2-imino-N-(2-nitro-5-thiophen-2-ylanilino)ethanimidoyl cyanide is sourced from PubChem (CID 172979812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).