N-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide

C13H17ClN4O3S — CID 8618191

IUPACN-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(Cl)c(NC(=S)N2CCN(CCO)CC2)c1
InChIInChI=1S/C13H17ClN4O3S/c14-11-2-1-10(18(20)21)9-12(11)15-13(22)17-5-3-16(4-6-17)7-8-19/h1-2,9,19H,3-8H2,(H,15,22)
InChIKeyNHMLTYUYWITKKU-UHFFFAOYSA-N
MW344.82 g/mol
LogP1.55
Rot. Bonds4

About N-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide

N-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide (PubChem CID 8618191) has the molecular formula C13H17ClN4O3S and a molecular weight of 344.82 g/mol. Its IUPAC name is N-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
PubChem CID8618191
Molecular FormulaC13H17ClN4O3S
Molecular Weight344.82 g/mol
Exact Mass344.07
IUPAC NameN-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(Cl)c(NC(=S)N2CCN(CCO)CC2)c1
InChIInChI=1S/C13H17ClN4O3S/c14-11-2-1-10(18(20)21)9-12(11)15-13(22)17-5-3-16(4-6-17)7-8-19/h1-2,9,19H,3-8H2,(H,15,22)
InChIKeyNHMLTYUYWITKKU-UHFFFAOYSA-N
XLogP1.55
TPSA81.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 51.55
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

4-acetyl-N-(2-chloro-5-nitrophenyl)piperazine-1-carbothioamide
CID 7942298
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)-4-(5-formylthiophen-2-yl)piperazine-1-carbothioamide
CID 8697089
(4aR,8aR)-N-(2-chloro-5-nitrophenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724726
(3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide
CID 8657757
N-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
CID 9284447
N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 4838793
(3S)-N-(2-chloro-5-nitrophenyl)-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 2459545
N-(2,5-dichlorophenyl)-4-propylpiperazine-1-carbothioamide
CID 17284621
1-(2-chloro-5-nitrophenyl)-3-(1-ethylpiperidin-4-yl)thiourea
CID 9095178
N-(2-chloro-5-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 7942829
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)-2-oxoacetamide
CID 108522934

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide (CID 8618191) is N-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide is O=[N+]([O-])c1ccc(Cl)c(NC(=S)N2CCN(CCO)CC2)c1.
What is the InChIKey of N-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
The InChIKey is NHMLTYUYWITKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O3S/c14-11-2-1-10(18(20)21)9-12(11)15-13(22)17-5-3-16(4-6-17)7-8-19/h1-2,9,19H,3-8H2,(H,15,22).
What are the key properties of N-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide?
N-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide has a molecular weight of 344.82 g/mol, XLogP of 1.55, 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-(2-hydroxyethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8618191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).