carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

C21H25F3FeN3O2S- — CID 156795672

IUPACcarbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCC.CC.O=[N+]([O-])c1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1.[CH3-].[Fe]
InChIInChI=1S/C16H10F3N3O2S.2C2H6.CH3.Fe/c17-16(18,19)11-4-2-5-12(8-11)20-15-21-14(9-25-15)10-3-1-6-13(7-10)22(23)24;2*1-2;;/h1-9H,(H,20,21);2*1-2H3;1H3;/q;;;-1;
InChIKeyAGQLJCJWNWKTAG-UHFFFAOYSA-N
MW496.36 g/mol
LogP7.98
Rot. Bonds4

About carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine

carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (PubChem CID 156795672) has the molecular formula C21H25F3FeN3O2S- and a molecular weight of 496.36 g/mol. Its IUPAC name is carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Namecarbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
PubChem CID156795672
Molecular FormulaC21H25F3FeN3O2S-
Molecular Weight496.36 g/mol
Exact Mass496.10
IUPAC Namecarbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
SMILESCC.CC.O=[N+]([O-])c1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1.[CH3-].[Fe]
InChIInChI=1S/C16H10F3N3O2S.2C2H6.CH3.Fe/c17-16(18,19)11-4-2-5-12(8-11)20-15-21-14(9-25-15)10-3-1-6-13(7-10)22(23)24;2*1-2;;/h1-9H,(H,20,21);2*1-2H3;1H3;/q;;;-1;
InChIKeyAGQLJCJWNWKTAG-UHFFFAOYSA-N
XLogP7.98
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.36
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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

ethane;3-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]benzoic acid
CID 156795689
4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 57406323
4-[3-(dimethylamino)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 156517729
4-naphthalen-2-yl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 2249396
4-(1-oxidopyridin-1-ium-4-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 162457285
1-oxido-5-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]pyridin-1-ium-3-carboxamide
CID 156517790
4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine;hydrobromide
CID 44789502
2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-5-(trifluoromethyl)benzenesulfonamide
CID 112769139
N-[6-(3-nitrophenyl)pyridazin-3-yl]-4-phenyl-1,3-thiazol-2-amine
CID 108779413
N-(2-chloro-4-nitrophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 57406324
4-tert-butyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 19181134
N-[3-[2-(3-methoxyanilino)-1,3-thiazol-4-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 42765523

Frequently Asked Questions

What is the IUPAC name of carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The IUPAC name of carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine (CID 156795672) is carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is CC.CC.O=[N+]([O-])c1cccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)c1.[CH3-].[Fe].
What is the InChIKey of carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
The InChIKey is AGQLJCJWNWKTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O2S.2C2H6.CH3.Fe/c17-16(18,19)11-4-2-5-12(8-11)20-15-21-14(9-25-15)10-3-1-6-13(7-10)22(23)24;2*1-2;;/h1-9H,(H,20,21);2*1-2H3;1H3;/q;;;-1;.
What are the key properties of carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine?
carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine has a molecular weight of 496.36 g/mol, XLogP of 7.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;ethane;iron;4-(3-nitrophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 156795672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).