(1Z)-2-amino-N-(2-carbamothioyl-4-nitroanilino)-2-iminoethanimidoyl cyanide

C10H9N7O2S — CID 172980313

IUPAC(1Z)-2-amino-N-(2-carbamothioyl-4-nitroanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc([N+](=O)[O-])cc1C(N)=S
InChIInChI=1S/C10H9N7O2S/c11-4-8(9(12)13)16-15-7-2-1-5(17(18)19)3-6(7)10(14)20/h1-3,15H,(H3,12,13)(H2,14,20)/b16-8+
InChIKeyCSVMKDYGQPNBLY-LZYBPNLTSA-N
MW291.30 g/mol
LogP0.46
Rot. Bonds5

About (1Z)-2-amino-N-(2-carbamothioyl-4-nitroanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(2-carbamothioyl-4-nitroanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172980313) has the molecular formula C10H9N7O2S and a molecular weight of 291.30 g/mol. Its IUPAC name is (1Z)-2-amino-N-(2-carbamothioyl-4-nitroanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(2-carbamothioyl-4-nitroanilino)-2-iminoethanimidoyl cyanide
PubChem CID172980313
Molecular FormulaC10H9N7O2S
Molecular Weight291.30 g/mol
Exact Mass291.05
IUPAC Name(1Z)-2-amino-N-(2-carbamothioyl-4-nitroanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc([N+](=O)[O-])cc1C(N)=S
InChIInChI=1S/C10H9N7O2S/c11-4-8(9(12)13)16-15-7-2-1-5(17(18)19)3-6(7)10(14)20/h1-3,15H,(H3,12,13)(H2,14,20)/b16-8+
InChIKeyCSVMKDYGQPNBLY-LZYBPNLTSA-N
XLogP0.46
TPSA167.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.46
H-Bond Donors ≤ 54
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-(2-chloro-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931563
(1Z)-2-amino-N-(2-bromo-5-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931818
(1Z)-2-amino-N-(5-bromo-2-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172931772
(1Z)-2-amino-N-(3-fluoro-2-methyl-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172978534
(1Z)-2-amino-N-(4-bromo-2-methyl-3-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172977983
(1Z)-2-amino-N-(4-benzoyl-2-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172980011
(1Z)-2-amino-N-(2-fluoro-6-methyl-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172978164
methyl 2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-iodo-5-nitrobenzoate
CID 172977678
(1Z)-2-amino-N-(2-chloro-5-fluoro-4-nitroanilino)-2-iminoethanimidoyl cyanide
CID 172978153
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2,3-dichlorobenzoic acid
CID 172979441
(1Z)-2-amino-2-imino-N-(4-methyl-3-nitroanilino)ethanimidoyl cyanide
CID 172931624
(1Z)-2-amino-N-[2-(bromomethyl)-3-nitroanilino]-2-iminoethanimidoyl cyanide
CID 172980432

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(2-carbamothioyl-4-nitroanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(2-carbamothioyl-4-nitroanilino)-2-iminoethanimidoyl cyanide (CID 172980313) is (1Z)-2-amino-N-(2-carbamothioyl-4-nitroanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(2-carbamothioyl-4-nitroanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(2-carbamothioyl-4-nitroanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc([N+](=O)[O-])cc1C(N)=S.
What is the InChIKey of (1Z)-2-amino-N-(2-carbamothioyl-4-nitroanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is CSVMKDYGQPNBLY-LZYBPNLTSA-N. The full InChI is InChI=1S/C10H9N7O2S/c11-4-8(9(12)13)16-15-7-2-1-5(17(18)19)3-6(7)10(14)20/h1-3,15H,(H3,12,13)(H2,14,20)/b16-8+.
What are the key properties of (1Z)-2-amino-N-(2-carbamothioyl-4-nitroanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(2-carbamothioyl-4-nitroanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 291.30 g/mol, XLogP of 0.46, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-(2-carbamothioyl-4-nitroanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172980313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).