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

C17H17ClF3N5S — CID 2795606

IUPAC4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide
SMILESFC(F)(F)c1cnc(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)
InChIKeyBGWMAYIIVOUMFY-UHFFFAOYSA-N
MW415.87 g/mol
LogP4.06
Rot. Bonds2

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

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide (PubChem CID 2795606) has the molecular formula C17H17ClF3N5S and a molecular weight of 415.87 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide
PubChem CID2795606
Molecular FormulaC17H17ClF3N5S
Molecular Weight415.87 g/mol
Exact Mass415.08
IUPAC Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide
SMILESFC(F)(F)c1cnc(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)
InChIKeyBGWMAYIIVOUMFY-UHFFFAOYSA-N
XLogP4.06
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide
CID 7037019
(2-chloro-3-pyridinyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 2766871
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 46680026
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 46679955
4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 27826347
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-naphthalen-2-ylpiperazine-1-carboxamide
CID 4587122
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 1486166
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(dimethylamino)phenyl]methanone
CID 46680040
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 24601931
N-[4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]benzamide
CID 55534638
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 26452877
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 43000461

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide (CID 2795606) is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide is FC(F)(F)c1cnc(N2CCCN(C(=S)Nc3cccnc3)CC2)c(Cl)c1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide?
The InChIKey is BGWMAYIIVOUMFY-UHFFFAOYSA-N. 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).
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide?
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide has a molecular weight of 415.87 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-pyridin-3-yl-1,4-diazepane-1-carbothioamide is sourced from PubChem (CID 2795606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).