N-(2-chloro-5-nitrophenyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide

C19H25ClN5O2S+ — CID 2123391

IUPACN-(2-chloro-5-nitrophenyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide
SMILESCc1ccc(C)n1CC[NH+]1CCN(C(=S)Nc2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C19H24ClN5O2S/c1-14-3-4-15(2)24(14)12-9-22-7-10-23(11-8-22)19(28)21-18-13-16(25(26)27)5-6-17(18)20/h3-6,13H,7-12H2,1-2H3,(H,21,28)/p+1
InChIKeyIOUDDEZOROKGSF-UHFFFAOYSA-O
MW422.96 g/mol
LogP2.26
Rot. Bonds5

About N-(2-chloro-5-nitrophenyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide

N-(2-chloro-5-nitrophenyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide (PubChem CID 2123391) has the molecular formula C19H25ClN5O2S+ and a molecular weight of 422.96 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide
PubChem CID2123391
Molecular FormulaC19H25ClN5O2S+
Molecular Weight422.96 g/mol
Exact Mass422.14
IUPAC NameN-(2-chloro-5-nitrophenyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide
SMILESCc1ccc(C)n1CC[NH+]1CCN(C(=S)Nc2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C19H24ClN5O2S/c1-14-3-4-15(2)24(14)12-9-22-7-10-23(11-8-22)19(28)21-18-13-16(25(26)27)5-6-17(18)20/h3-6,13H,7-12H2,1-2H3,(H,21,28)/p+1
InChIKeyIOUDDEZOROKGSF-UHFFFAOYSA-O
XLogP2.26
TPSA67.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
CID 9284447
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
(1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8771119
(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
N-(2-chloro-5-nitrophenyl)-4-(5-formylthiophen-2-yl)piperazine-1-carbothioamide
CID 8697089
(3S)-N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 2459545
N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 4838793
1-(2-chloro-5-nitrophenyl)-3-(4-methylphenyl)thiourea
CID 17283738
N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 7942829
(2R)-N-(2-chloro-5-nitrophenyl)-4-methyl-2-phenylpiperazine-1-carbothioamide
CID 9284295

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide (CID 2123391) is N-(2-chloro-5-nitrophenyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide is Cc1ccc(C)n1CC[NH+]1CCN(C(=S)Nc2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide?
The InChIKey is IOUDDEZOROKGSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24ClN5O2S/c1-14-3-4-15(2)24(14)12-9-22-7-10-23(11-8-22)19(28)21-18-13-16(25(26)27)5-6-17(18)20/h3-6,13H,7-12H2,1-2H3,(H,21,28)/p+1.
What are the key properties of N-(2-chloro-5-nitrophenyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide?
N-(2-chloro-5-nitrophenyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide has a molecular weight of 422.96 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 2123391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).