4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide

C17H18ClF3N5S+ — CID 7037019

IUPAC4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide
SMILESFC(F)(F)c1c[nH+]c(N2CCCN(C(=S)Nc3cccnc3)CC2)c(Cl)c1
InChIInChI=1S/C17H17ClF3N5S/c18-14-9-12(17(19,20)21)10-23-15(14)25-5-2-6-26(8-7-25)16(27)24-13-3-1-4-22-11-13/h1,3-4,9-11H,2,5-8H2,(H,24,27)/p+1
InChIKeyBGWMAYIIVOUMFY-UHFFFAOYSA-O
MW416.88 g/mol
LogP3.48
Rot. Bonds2

About 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide

4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide (PubChem CID 7037019) has the molecular formula C17H18ClF3N5S+ and a molecular weight of 416.88 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide
PubChem CID7037019
Molecular FormulaC17H18ClF3N5S+
Molecular Weight416.88 g/mol
Exact Mass416.09
IUPAC Name4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide
SMILESFC(F)(F)c1c[nH+]c(N2CCCN(C(=S)Nc3cccnc3)CC2)c(Cl)c1
InChIInChI=1S/C17H17ClF3N5S/c18-14-9-12(17(19,20)21)10-23-15(14)25-5-2-6-26(8-7-25)16(27)24-13-3-1-4-22-11-13/h1,3-4,9-11H,2,5-8H2,(H,24,27)/p+1
InChIKeyBGWMAYIIVOUMFY-UHFFFAOYSA-O
XLogP3.48
TPSA45.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide
CID 2795606
N-benzyl-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbothioamide
CID 7222253
4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-[(2R)-2-methylbutyl]piperazine-1-carbothioamide
CID 7222272
[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9366623
4-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19654664
[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 9366754
(E)-4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-4-oxobut-2-enoate
CID 7222243
1-(benzenesulfonyl)-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine
CID 7222249
1-[2-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8574109
N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide
CID 4615067
N-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide
CID 3600467
4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 9152277

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide (CID 7037019) is 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide is FC(F)(F)c1c[nH+]c(N2CCCN(C(=S)Nc3cccnc3)CC2)c(Cl)c1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide?
The InChIKey is BGWMAYIIVOUMFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17ClF3N5S/c18-14-9-12(17(19,20)21)10-23-15(14)25-5-2-6-26(8-7-25)16(27)24-13-3-1-4-22-11-13/h1,3-4,9-11H,2,5-8H2,(H,24,27)/p+1.
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide?
4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide has a molecular weight of 416.88 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 7037019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).