N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide

C13H18ClFN3OS+ — CID 7325124

IUPACN-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
SMILESOCC[NH+]1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C13H17ClFN3OS/c14-11-9-10(1-2-12(11)15)16-13(20)18-5-3-17(4-6-18)7-8-19/h1-2,9,19H,3-8H2,(H,16,20)/p+1
InChIKeyMLIUOZFIMLFLNL-UHFFFAOYSA-O
MW318.82 g/mol
LogP0.37
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide

N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide (PubChem CID 7325124) has the molecular formula C13H18ClFN3OS+ and a molecular weight of 318.82 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
PubChem CID7325124
Molecular FormulaC13H18ClFN3OS+
Molecular Weight318.82 g/mol
Exact Mass318.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
SMILESOCC[NH+]1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C13H17ClFN3OS/c14-11-9-10(1-2-12(11)15)16-13(20)18-5-3-17(4-6-18)7-8-19/h1-2,9,19H,3-8H2,(H,16,20)/p+1
InChIKeyMLIUOZFIMLFLNL-UHFFFAOYSA-O
XLogP0.37
TPSA39.94 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 972273
N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 8614832
N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide
CID 4225645
N-(4-chloro-2-methylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 4743681
N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574283
(3S)-N-(3-chloro-4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carbothioamide
CID 8619026
N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
CID 4744709
N-(3-chloro-4-fluorophenyl)-4-pyridin-1-ium-4-ylpiperazine-1-carbothioamide
CID 9095864
N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 8561289
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9214271
N-(3-chloro-4-fluorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide
CID 3794347
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide (CID 7325124) is N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide is OCC[NH+]1CCN(C(=S)Nc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide?
The InChIKey is MLIUOZFIMLFLNL-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17ClFN3OS/c14-11-9-10(1-2-12(11)15)16-13(20)18-5-3-17(4-6-18)7-8-19/h1-2,9,19H,3-8H2,(H,16,20)/p+1.
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide?
N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide has a molecular weight of 318.82 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 7325124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).