(1E)-2-amino-2-sulfanylidene-N-(2,4,5-trichloroanilino)ethanimidoyl cyanide

C9H5Cl3N4S — CID 5420104

IUPAC(1E)-2-amino-2-sulfanylidene-N-(2,4,5-trichloroanilino)ethanimidoyl cyanide
SMILESN#C/C(=N\Nc1cc(Cl)c(Cl)cc1Cl)C(N)=S
InChIInChI=1S/C9H5Cl3N4S/c10-4-1-6(12)7(2-5(4)11)15-16-8(3-13)9(14)17/h1-2,15H,(H2,14,17)/b16-8+
InChIKeyYLKYXSKYADULMG-LZYBPNLTSA-N
MW307.59 g/mol
LogP3.22
Rot. Bonds3

About (1E)-2-amino-2-sulfanylidene-N-(2,4,5-trichloroanilino)ethanimidoyl cyanide

(1E)-2-amino-2-sulfanylidene-N-(2,4,5-trichloroanilino)ethanimidoyl cyanide (PubChem CID 5420104) has the molecular formula C9H5Cl3N4S and a molecular weight of 307.59 g/mol. Its IUPAC name is (1E)-2-amino-2-sulfanylidene-N-(2,4,5-trichloroanilino)ethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-amino-2-sulfanylidene-N-(2,4,5-trichloroanilino)ethanimidoyl cyanide
PubChem CID5420104
Molecular FormulaC9H5Cl3N4S
Molecular Weight307.59 g/mol
Exact Mass305.93
IUPAC Name(1E)-2-amino-2-sulfanylidene-N-(2,4,5-trichloroanilino)ethanimidoyl cyanide
SMILESN#C/C(=N\Nc1cc(Cl)c(Cl)cc1Cl)C(N)=S
InChIInChI=1S/C9H5Cl3N4S/c10-4-1-6(12)7(2-5(4)11)15-16-8(3-13)9(14)17/h1-2,15H,(H2,14,17)/b16-8+
InChIKeyYLKYXSKYADULMG-LZYBPNLTSA-N
XLogP3.22
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.59
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

3,3-dimethyl-2-oxo-N-(2,4,5-trichloroanilino)butanimidoyl cyanide
CID 57376629
ethyl 2-cyano-2-[(2,4,5-trichlorophenyl)hydrazinylidene]acetate
CID 23275272
(1Z)-2-amino-2-sulfanylidene-N-[2-(trifluoromethyl)anilino]ethanimidoyl cyanide
CID 5372832
2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide
CID 86045353
(1E)-2-amino-N-(2-chloro-4-iodoanilino)-2-oxoethanimidoyl cyanide
CID 87996914
(1E)-2-amino-N-(4-methylanilino)-2-sulfanylideneethanimidoyl cyanide
CID 5368595
2-amino-N-(4-iodoanilino)-2-sulfanylideneethanimidoyl cyanide
CID 922440
(1E)-N-(3-acetylanilino)-2-amino-2-sulfanylideneethanimidoyl cyanide
CID 5420075
(1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172931806
(1Z)-2-amino-N-(2-chloro-5-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172931799
(1Z)-2-amino-N-(4-tert-butyl-2-chloroanilino)-2-iminoethanimidoyl cyanide
CID 172976470
ethyl (2E)-2-cyano-2-[(2,5-dichloro-4-nitrophenyl)hydrazinylidene]acetate
CID 5333581

Frequently Asked Questions

What is the IUPAC name of (1E)-2-amino-2-sulfanylidene-N-(2,4,5-trichloroanilino)ethanimidoyl cyanide?
The IUPAC name of (1E)-2-amino-2-sulfanylidene-N-(2,4,5-trichloroanilino)ethanimidoyl cyanide (CID 5420104) is (1E)-2-amino-2-sulfanylidene-N-(2,4,5-trichloroanilino)ethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-amino-2-sulfanylidene-N-(2,4,5-trichloroanilino)ethanimidoyl cyanide?
The canonical SMILES for (1E)-2-amino-2-sulfanylidene-N-(2,4,5-trichloroanilino)ethanimidoyl cyanide is N#C/C(=N\Nc1cc(Cl)c(Cl)cc1Cl)C(N)=S.
What is the InChIKey of (1E)-2-amino-2-sulfanylidene-N-(2,4,5-trichloroanilino)ethanimidoyl cyanide?
The InChIKey is YLKYXSKYADULMG-LZYBPNLTSA-N. The full InChI is InChI=1S/C9H5Cl3N4S/c10-4-1-6(12)7(2-5(4)11)15-16-8(3-13)9(14)17/h1-2,15H,(H2,14,17)/b16-8+.
What are the key properties of (1E)-2-amino-2-sulfanylidene-N-(2,4,5-trichloroanilino)ethanimidoyl cyanide?
(1E)-2-amino-2-sulfanylidene-N-(2,4,5-trichloroanilino)ethanimidoyl cyanide has a molecular weight of 307.59 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-amino-2-sulfanylidene-N-(2,4,5-trichloroanilino)ethanimidoyl cyanide is sourced from PubChem (CID 5420104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).