N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-5-nitrophenyl]-2,2,2-trifluoroacetamide;hydrobromide

C12H10BrF3N6O3S — CID 44531230

IUPACN-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-5-nitrophenyl]-2,2,2-trifluoroacetamide;hydrobromide
SMILESBr.NC(N)=Nc1nc(-c2cc(NC(=O)C(F)(F)F)cc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C12H9F3N6O3S.BrH/c13-12(14,15)9(22)18-6-1-5(2-7(3-6)21(23)24)8-4-25-11(19-8)20-10(16)17;/h1-4H,(H,18,22)(H4,16,17,19,20);1H
InChIKeyKNUOULMWWXTDDM-UHFFFAOYSA-N
MW455.22 g/mol
LogP2.70
Rot. Bonds4

About N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-5-nitrophenyl]-2,2,2-trifluoroacetamide;hydrobromide

N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-5-nitrophenyl]-2,2,2-trifluoroacetamide;hydrobromide (PubChem CID 44531230) has the molecular formula C12H10BrF3N6O3S and a molecular weight of 455.22 g/mol. Its IUPAC name is N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-5-nitrophenyl]-2,2,2-trifluoroacetamide;hydrobromide.

Molecular Properties

Compound NameN-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-5-nitrophenyl]-2,2,2-trifluoroacetamide;hydrobromide
PubChem CID44531230
Molecular FormulaC12H10BrF3N6O3S
Molecular Weight455.22 g/mol
Exact Mass453.97
IUPAC NameN-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-5-nitrophenyl]-2,2,2-trifluoroacetamide;hydrobromide
SMILESBr.NC(N)=Nc1nc(-c2cc(NC(=O)C(F)(F)F)cc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C12H9F3N6O3S.BrH/c13-12(14,15)9(22)18-6-1-5(2-7(3-6)21(23)24)8-4-25-11(19-8)20-10(16)17;/h1-4H,(H,18,22)(H4,16,17,19,20);1H
InChIKeyKNUOULMWWXTDDM-UHFFFAOYSA-N
XLogP2.70
TPSA149.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.22
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-5-nitrophenyl]-2,2,2-trifluoroacetamide;hydrobromide?
The IUPAC name of N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-5-nitrophenyl]-2,2,2-trifluoroacetamide;hydrobromide (CID 44531230) is N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-5-nitrophenyl]-2,2,2-trifluoroacetamide;hydrobromide.
What is the SMILES notation for N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-5-nitrophenyl]-2,2,2-trifluoroacetamide;hydrobromide?
The canonical SMILES for N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-5-nitrophenyl]-2,2,2-trifluoroacetamide;hydrobromide is Br.NC(N)=Nc1nc(-c2cc(NC(=O)C(F)(F)F)cc([N+](=O)[O-])c2)cs1.
What is the InChIKey of N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-5-nitrophenyl]-2,2,2-trifluoroacetamide;hydrobromide?
The InChIKey is KNUOULMWWXTDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N6O3S.BrH/c13-12(14,15)9(22)18-6-1-5(2-7(3-6)21(23)24)8-4-25-11(19-8)20-10(16)17;/h1-4H,(H,18,22)(H4,16,17,19,20);1H.
What are the key properties of N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-5-nitrophenyl]-2,2,2-trifluoroacetamide;hydrobromide?
N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-5-nitrophenyl]-2,2,2-trifluoroacetamide;hydrobromide has a molecular weight of 455.22 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-5-nitrophenyl]-2,2,2-trifluoroacetamide;hydrobromide is sourced from PubChem (CID 44531230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).