N-[2-[[amino-[(2Z)-2-(1-aminoethylidene)hydrazinyl]methylidene]amino]ethyl]-N-methyl-4-(trifluoromethyl)pyrazole-1-carbothioamide

C11H17F3N8S — CID 178136819

IUPACN-[2-[[amino-[(2Z)-2-(1-aminoethylidene)hydrazinyl]methylidene]amino]ethyl]-N-methyl-4-(trifluoromethyl)pyrazole-1-carbothioamide
SMILESC/C(N)=N/N/C(N)=N/CCN(C)C(=S)n1cc(C(F)(F)F)cn1
InChIInChI=1S/C11H17F3N8S/c1-7(15)19-20-9(16)17-3-4-21(2)10(23)22-6-8(5-18-22)11(12,13)14/h5-6H,3-4H2,1-2H3,(H2,15,19)(H3,16,17,20)
InChIKeyLETNWUPDHZWEFI-UHFFFAOYSA-N
MW350.37 g/mol
LogP0.16
Rot. Bonds4

About N-[2-[[amino-[(2Z)-2-(1-aminoethylidene)hydrazinyl]methylidene]amino]ethyl]-N-methyl-4-(trifluoromethyl)pyrazole-1-carbothioamide

N-[2-[[amino-[(2Z)-2-(1-aminoethylidene)hydrazinyl]methylidene]amino]ethyl]-N-methyl-4-(trifluoromethyl)pyrazole-1-carbothioamide (PubChem CID 178136819) has the molecular formula C11H17F3N8S and a molecular weight of 350.37 g/mol. Its IUPAC name is N-[2-[[amino-[(2Z)-2-(1-aminoethylidene)hydrazinyl]methylidene]amino]ethyl]-N-methyl-4-(trifluoromethyl)pyrazole-1-carbothioamide.

Molecular Properties

Compound NameN-[2-[[amino-[(2Z)-2-(1-aminoethylidene)hydrazinyl]methylidene]amino]ethyl]-N-methyl-4-(trifluoromethyl)pyrazole-1-carbothioamide
PubChem CID178136819
Molecular FormulaC11H17F3N8S
Molecular Weight350.37 g/mol
Exact Mass350.12
IUPAC NameN-[2-[[amino-[(2Z)-2-(1-aminoethylidene)hydrazinyl]methylidene]amino]ethyl]-N-methyl-4-(trifluoromethyl)pyrazole-1-carbothioamide
SMILESC/C(N)=N/N/C(N)=N/CCN(C)C(=S)n1cc(C(F)(F)F)cn1
InChIInChI=1S/C11H17F3N8S/c1-7(15)19-20-9(16)17-3-4-21(2)10(23)22-6-8(5-18-22)11(12,13)14/h5-6H,3-4H2,1-2H3,(H2,15,19)(H3,16,17,20)
InChIKeyLETNWUPDHZWEFI-UHFFFAOYSA-N
XLogP0.16
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-[(2Z)-2-(1-aminoethylidene)hydrazinyl]methylidene]amino]ethyl]-N-methyl-4-(trifluoromethyl)pyrazole-1-carbothioamide?
The IUPAC name of N-[2-[[amino-[(2Z)-2-(1-aminoethylidene)hydrazinyl]methylidene]amino]ethyl]-N-methyl-4-(trifluoromethyl)pyrazole-1-carbothioamide (CID 178136819) is N-[2-[[amino-[(2Z)-2-(1-aminoethylidene)hydrazinyl]methylidene]amino]ethyl]-N-methyl-4-(trifluoromethyl)pyrazole-1-carbothioamide.
What is the SMILES notation for N-[2-[[amino-[(2Z)-2-(1-aminoethylidene)hydrazinyl]methylidene]amino]ethyl]-N-methyl-4-(trifluoromethyl)pyrazole-1-carbothioamide?
The canonical SMILES for N-[2-[[amino-[(2Z)-2-(1-aminoethylidene)hydrazinyl]methylidene]amino]ethyl]-N-methyl-4-(trifluoromethyl)pyrazole-1-carbothioamide is C/C(N)=N/N/C(N)=N/CCN(C)C(=S)n1cc(C(F)(F)F)cn1.
What is the InChIKey of N-[2-[[amino-[(2Z)-2-(1-aminoethylidene)hydrazinyl]methylidene]amino]ethyl]-N-methyl-4-(trifluoromethyl)pyrazole-1-carbothioamide?
The InChIKey is LETNWUPDHZWEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N8S/c1-7(15)19-20-9(16)17-3-4-21(2)10(23)22-6-8(5-18-22)11(12,13)14/h5-6H,3-4H2,1-2H3,(H2,15,19)(H3,16,17,20).
What are the key properties of N-[2-[[amino-[(2Z)-2-(1-aminoethylidene)hydrazinyl]methylidene]amino]ethyl]-N-methyl-4-(trifluoromethyl)pyrazole-1-carbothioamide?
N-[2-[[amino-[(2Z)-2-(1-aminoethylidene)hydrazinyl]methylidene]amino]ethyl]-N-methyl-4-(trifluoromethyl)pyrazole-1-carbothioamide has a molecular weight of 350.37 g/mol, XLogP of 0.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-[(2Z)-2-(1-aminoethylidene)hydrazinyl]methylidene]amino]ethyl]-N-methyl-4-(trifluoromethyl)pyrazole-1-carbothioamide is sourced from PubChem (CID 178136819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).