(3S)-N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide

C13H13ClF3N3O2S — CID 2459545

IUPAC(3S)-N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(Cl)c(NC(=S)N2CCC[C@H](C(F)(F)F)C2)c1
InChIInChI=1S/C13H13ClF3N3O2S/c14-10-4-3-9(20(21)22)6-11(10)18-12(23)19-5-1-2-8(7-19)13(15,16)17/h3-4,6,8H,1-2,5,7H2,(H,18,23)/t8-/m0/s1
InChIKeyTWCNEVUBFXELAK-QMMMGPOBSA-N
MW367.78 g/mol
LogP4.22
Rot. Bonds2

About (3S)-N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide

(3S)-N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide (PubChem CID 2459545) has the molecular formula C13H13ClF3N3O2S and a molecular weight of 367.78 g/mol. Its IUPAC name is (3S)-N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name(3S)-N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide
PubChem CID2459545
Molecular FormulaC13H13ClF3N3O2S
Molecular Weight367.78 g/mol
Exact Mass367.04
IUPAC Name(3S)-N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(Cl)c(NC(=S)N2CCC[C@H](C(F)(F)F)C2)c1
InChIInChI=1S/C13H13ClF3N3O2S/c14-10-4-3-9(20(21)22)6-11(10)18-12(23)19-5-1-2-8(7-19)13(15,16)17/h3-4,6,8H,1-2,5,7H2,(H,18,23)/t8-/m0/s1
InChIKeyTWCNEVUBFXELAK-QMMMGPOBSA-N
XLogP4.22
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.78
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 4838793
(3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide
CID 8657757
(4aR,8aR)-N-(2-chloro-5-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724726
4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide
CID 7942298
N-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 8618191
2-chloro-5-nitro-N-[3-(trifluoromethyl)cyclohexyl]aniline
CID 64758810
N-(2-chloro-5-nitrophenyl)cyclopentanecarboxamide
CID 3328089
N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654
(3R)-N-(2-chloro-5-nitrophenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156272
N-(2-chloro-5-nitrophenyl)-4-(5-formylthiophen-2-yl)piperazine-1-carbothioamide
CID 8697089
N-(2-chloro-5-nitrophenyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide
CID 2123391
N-(2-chloro-5-nitrophenyl)-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43926130

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide?
The IUPAC name of (3S)-N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide (CID 2459545) is (3S)-N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide.
What is the SMILES notation for (3S)-N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide?
The canonical SMILES for (3S)-N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide is O=[N+]([O-])c1ccc(Cl)c(NC(=S)N2CCC[C@H](C(F)(F)F)C2)c1.
What is the InChIKey of (3S)-N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide?
The InChIKey is TWCNEVUBFXELAK-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13ClF3N3O2S/c14-10-4-3-9(20(21)22)6-11(10)18-12(23)19-5-1-2-8(7-19)13(15,16)17/h3-4,6,8H,1-2,5,7H2,(H,18,23)/t8-/m0/s1.
What are the key properties of (3S)-N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide?
(3S)-N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide has a molecular weight of 367.78 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 2459545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).