N-(2,3-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide

C13H17Cl2N3S — CID 17262191

IUPACN-(2,3-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)Nc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C13H17Cl2N3S/c1-2-17-6-8-18(9-7-17)13(19)16-11-5-3-4-10(14)12(11)15/h3-5H,2,6-9H2,1H3,(H,16,19)
InChIKeyMCNFCDHWSHPDND-UHFFFAOYSA-N
MW318.27 g/mol
LogP3.33
Rot. Bonds2

About N-(2,3-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide

N-(2,3-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide (PubChem CID 17262191) has the molecular formula C13H17Cl2N3S and a molecular weight of 318.27 g/mol. Its IUPAC name is N-(2,3-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,3-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide
PubChem CID17262191
Molecular FormulaC13H17Cl2N3S
Molecular Weight318.27 g/mol
Exact Mass317.05
IUPAC NameN-(2,3-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)Nc2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C13H17Cl2N3S/c1-2-17-6-8-18(9-7-17)13(19)16-11-5-3-4-10(14)12(11)15/h3-5H,2,6-9H2,1H3,(H,16,19)
InChIKeyMCNFCDHWSHPDND-UHFFFAOYSA-N
XLogP3.33
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19654650
N-(2,4-dimethylphenyl)-4-ethylpiperazine-1-carbothioamide
CID 19654847
N-(2,3-dichlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 19655308
N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
CID 100569705
ethyl 4-[3-(2,3-dichloroanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 109029198
N-(2,3-dichlorophenyl)-1-ethylazepan-4-amine
CID 65074283
N-(2,3-dichlorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 17184568
N-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide
CID 23818759
N-(2,5-dichlorophenyl)-4-propylpiperazine-1-carbothioamide
CID 17284621
[6-(2,3-dichloroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109345540
N-(3-chloro-2-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 970715
2-(3-chloro-2-methylanilino)-1-(4-ethylpiperazin-1-yl)ethanone
CID 108995630

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide?
The IUPAC name of N-(2,3-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide (CID 17262191) is N-(2,3-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2,3-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2,3-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide is CCN1CCN(C(=S)Nc2cccc(Cl)c2Cl)CC1.
What is the InChIKey of N-(2,3-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide?
The InChIKey is MCNFCDHWSHPDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3S/c1-2-17-6-8-18(9-7-17)13(19)16-11-5-3-4-10(14)12(11)15/h3-5H,2,6-9H2,1H3,(H,16,19).
What are the key properties of N-(2,3-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide?
N-(2,3-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide has a molecular weight of 318.27 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide is sourced from PubChem (CID 17262191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).