[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbothioyl]amino]methylidene-dimethylazanium

C14H13ClF3N4S+ — CID 6346199

IUPAC[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbothioyl]amino]methylidene-dimethylazanium
SMILESC[N+](C)=CNC(=S)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H12ClF3N4S/c1-21(2)8-20-13(23)11-4-3-5-22(11)12-10(15)6-9(7-19-12)14(16,17)18/h3-8H,1-2H3/p+1
InChIKeyZRJIKZNBWMZSSW-UHFFFAOYSA-O
MW361.80 g/mol
LogP3.11
Rot. Bonds3

About [[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbothioyl]amino]methylidene-dimethylazanium

[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbothioyl]amino]methylidene-dimethylazanium (PubChem CID 6346199) has the molecular formula C14H13ClF3N4S+ and a molecular weight of 361.80 g/mol. Its IUPAC name is [[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbothioyl]amino]methylidene-dimethylazanium.

Molecular Properties

Compound Name[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbothioyl]amino]methylidene-dimethylazanium
PubChem CID6346199
Molecular FormulaC14H13ClF3N4S+
Molecular Weight361.80 g/mol
Exact Mass361.05
IUPAC Name[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbothioyl]amino]methylidene-dimethylazanium
SMILESC[N+](C)=CNC(=S)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C14H12ClF3N4S/c1-21(2)8-20-13(23)11-4-3-5-22(11)12-10(15)6-9(7-19-12)14(16,17)18/h3-8H,1-2H3/p+1
InChIKeyZRJIKZNBWMZSSW-UHFFFAOYSA-O
XLogP3.11
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]ethanone
CID 87686993
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-(2,4,6-trichlorophenyl)pyrrole-2-carbohydrazide
CID 87686488
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(1R)-1-(4-methylphenyl)ethyl]pyrrole-2-carboxamide
CID 143866892
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 69083553
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(4-methoxyphenyl)methyl]pyrrole-2-carboxamide
CID 3702021
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(3-phenylphenyl)pyrrole-2-carboxamide
CID 69086376
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbonitrile
CID 3717416
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-phenoxyphenyl)pyrrole-2-carboxamide
CID 69084581
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrrole-2-carboxamide
CID 87686496
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)pyrrole-2-sulfonamide
CID 90379792
1-(3-chloro-2-pyridinyl)-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbohydrazide
CID 69084526
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrol-2-yl]urea
CID 3838553

Frequently Asked Questions

What is the IUPAC name of [[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbothioyl]amino]methylidene-dimethylazanium?
The IUPAC name of [[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbothioyl]amino]methylidene-dimethylazanium (CID 6346199) is [[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbothioyl]amino]methylidene-dimethylazanium.
What is the SMILES notation for [[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbothioyl]amino]methylidene-dimethylazanium?
The canonical SMILES for [[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbothioyl]amino]methylidene-dimethylazanium is C[N+](C)=CNC(=S)c1cccn1-c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbothioyl]amino]methylidene-dimethylazanium?
The InChIKey is ZRJIKZNBWMZSSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H12ClF3N4S/c1-21(2)8-20-13(23)11-4-3-5-22(11)12-10(15)6-9(7-19-12)14(16,17)18/h3-8H,1-2H3/p+1.
What are the key properties of [[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbothioyl]amino]methylidene-dimethylazanium?
[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbothioyl]amino]methylidene-dimethylazanium has a molecular weight of 361.80 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbothioyl]amino]methylidene-dimethylazanium is sourced from PubChem (CID 6346199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).