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

C14H21ClN3OS+ — CID 4743681

IUPACN-(4-chloro-2-methylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
SMILESCc1cc(Cl)ccc1NC(=S)N1CC[NH+](CCO)CC1
InChIInChI=1S/C14H20ClN3OS/c1-11-10-12(15)2-3-13(11)16-14(20)18-6-4-17(5-7-18)8-9-19/h2-3,10,19H,4-9H2,1H3,(H,16,20)/p+1
InChIKeyGBJTTYNHHSVJOE-UHFFFAOYSA-O
MW314.86 g/mol
LogP0.54
Rot. Bonds3

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

N-(4-chloro-2-methylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide (PubChem CID 4743681) has the molecular formula C14H21ClN3OS+ and a molecular weight of 314.86 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
PubChem CID4743681
Molecular FormulaC14H21ClN3OS+
Molecular Weight314.86 g/mol
Exact Mass314.11
IUPAC NameN-(4-chloro-2-methylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
SMILESCc1cc(Cl)ccc1NC(=S)N1CC[NH+](CCO)CC1
InChIInChI=1S/C14H20ClN3OS/c1-11-10-12(15)2-3-13(11)16-14(20)18-6-4-17(5-7-18)8-9-19/h2-3,10,19H,4-9H2,1H3,(H,16,20)/p+1
InChIKeyGBJTTYNHHSVJOE-UHFFFAOYSA-O
XLogP0.54
TPSA39.94 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4-chloro-2-methylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 8614832
N-(3-chloro-4-fluorophenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 7325124
N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 3447571
N-(4-chloro-2-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide
CID 3567207
N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653628
N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
CID 19653661
N-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide
CID 134113920
N-(2-chloro-5-nitrophenyl)-4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-4-ium-1-carbothioamide
CID 2123391
N-(2,4-dimethylphenyl)-4-ethylpiperazine-1-carbothioamide
CID 19654847
N-(2,5-dichlorophenyl)-4-propylpiperazine-1-carbothioamide
CID 17284621
N-[1-[(4-chloro-2-methylphenyl)carbamothioyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
CID 3282424
4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide
CID 8696399

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide (CID 4743681) is N-(4-chloro-2-methylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide is Cc1cc(Cl)ccc1NC(=S)N1CC[NH+](CCO)CC1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide?
The InChIKey is GBJTTYNHHSVJOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H20ClN3OS/c1-11-10-12(15)2-3-13(11)16-14(20)18-6-4-17(5-7-18)8-9-19/h2-3,10,19H,4-9H2,1H3,(H,16,20)/p+1.
What are the key properties of N-(4-chloro-2-methylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide?
N-(4-chloro-2-methylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide has a molecular weight of 314.86 g/mol, XLogP of 0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 4743681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).