N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2,2,2-trifluoroacetamide

C12H11F3N6OS — CID 10382866

IUPACN-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2,2,2-trifluoroacetamide
SMILESNC(N)=Nc1nc(-c2cccc(CNC(=O)C(F)(F)F)n2)cs1
InChIInChI=1S/C12H11F3N6OS/c13-12(14,15)9(22)18-4-6-2-1-3-7(19-6)8-5-23-11(20-8)21-10(16)17/h1-3,5H,4H2,(H,18,22)(H4,16,17,20,21)
InChIKeyLJVYERKBHNOXLN-UHFFFAOYSA-N
MW344.32 g/mol
LogP1.29
Rot. Bonds4

About N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2,2,2-trifluoroacetamide

N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 10382866) has the molecular formula C12H11F3N6OS and a molecular weight of 344.32 g/mol. Its IUPAC name is N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2,2,2-trifluoroacetamide
PubChem CID10382866
Molecular FormulaC12H11F3N6OS
Molecular Weight344.32 g/mol
Exact Mass344.07
IUPAC NameN-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2,2,2-trifluoroacetamide
SMILESNC(N)=Nc1nc(-c2cccc(CNC(=O)C(F)(F)F)n2)cs1
InChIInChI=1S/C12H11F3N6OS/c13-12(14,15)9(22)18-4-6-2-1-3-7(19-6)8-5-23-11(20-8)21-10(16)17/h1-3,5H,4H2,(H,18,22)(H4,16,17,20,21)
InChIKeyLJVYERKBHNOXLN-UHFFFAOYSA-N
XLogP1.29
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.29
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'}

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Related Compounds

[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methylurea;dihydrochloride
CID 18953932
2-[4-[6-[[[(E)-1-(methylamino)-2-nitroethenyl]amino]methyl]-2-pyridinyl]-1,3-thiazol-2-yl]guanidine;hydrochloride
CID 45265330
N-[[6-[2-[(E)-[amino(morpholin-4-yl)methylidene]amino]-1,3-thiazol-4-yl]-2-pyridinyl]methyl]acetamide
CID 18956295
6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]pyridine-2-carboxamide;hydrochloride
CID 18953863
N-[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]acetamide;hydrochloride
CID 45262727
2-[4-(6-amino-2-pyridinyl)-1,3-thiazol-2-yl]guanidine;dihydrochloride
CID 18953872
methyl N-[[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]carbamate
CID 19439677
N-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]methyl]acetamide
CID 10661107
2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]guanidine
CID 87544723
N-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-4-pyridinyl]methyl]acetamide;dihydrochloride
CID 18953876
1-[[4-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]methyl]-3-propan-2-ylurea
CID 18953937
2-[4-[5-(2-hydrazinyl-2-oxoethyl)furan-2-yl]-1,3-thiazol-2-yl]guanidine
CID 10423776

Frequently Asked Questions

What is the IUPAC name of N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2,2,2-trifluoroacetamide (CID 10382866) is N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2,2,2-trifluoroacetamide is NC(N)=Nc1nc(-c2cccc(CNC(=O)C(F)(F)F)n2)cs1.
What is the InChIKey of N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is LJVYERKBHNOXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N6OS/c13-12(14,15)9(22)18-4-6-2-1-3-7(19-6)8-5-23-11(20-8)21-10(16)17/h1-3,5H,4H2,(H,18,22)(H4,16,17,20,21).
What are the key properties of N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2,2,2-trifluoroacetamide?
N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 344.32 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-2-pyridinyl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 10382866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).