N-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide

C16H19ClN5O3S+ — CID 9284447

IUPACN-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
SMILESCc1cc(C[NH+]2CCN(C(=S)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)no1
InChIInChI=1S/C16H18ClN5O3S/c1-11-8-12(19-25-11)10-20-4-6-21(7-5-20)16(26)18-15-9-13(22(23)24)2-3-14(15)17/h2-3,8-9H,4-7,10H2,1H3,(H,18,26)/p+1
InChIKeyQJPLWSGQFXACJA-UHFFFAOYSA-O
MW396.88 g/mol
LogP1.64
Rot. Bonds4

About N-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide

N-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide (PubChem CID 9284447) has the molecular formula C16H19ClN5O3S+ and a molecular weight of 396.88 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
PubChem CID9284447
Molecular FormulaC16H19ClN5O3S+
Molecular Weight396.88 g/mol
Exact Mass396.09
IUPAC NameN-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
SMILESCc1cc(C[NH+]2CCN(C(=S)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)no1
InChIInChI=1S/C16H18ClN5O3S/c1-11-8-12(19-25-11)10-20-4-6-21(7-5-20)16(26)18-15-9-13(22(23)24)2-3-14(15)17/h2-3,8-9H,4-7,10H2,1H3,(H,18,26)/p+1
InChIKeyQJPLWSGQFXACJA-UHFFFAOYSA-O
XLogP1.64
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide
CID 2123391
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
N-(3-methoxyphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
CID 8600516
(3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide
CID 8657757
2-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline
CID 47406152
(1S)-N-(2-chloro-5-nitrophenyl)-1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 8771119
(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
N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 7942829

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide (CID 9284447) is N-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide is Cc1cc(C[NH+]2CCN(C(=S)Nc3cc([N+](=O)[O-])ccc3Cl)CC2)no1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide?
The InChIKey is QJPLWSGQFXACJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18ClN5O3S/c1-11-8-12(19-25-11)10-20-4-6-21(7-5-20)16(26)18-15-9-13(22(23)24)2-3-14(15)17/h2-3,8-9H,4-7,10H2,1H3,(H,18,26)/p+1.
What are the key properties of N-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide?
N-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide has a molecular weight of 396.88 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 9284447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).