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

C13H17Cl2N3S — CID 773296

IUPACN-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H17Cl2N3S/c1-2-17-5-7-18(8-6-17)13(19)16-10-3-4-11(14)12(15)9-10/h3-4,9H,2,5-8H2,1H3,(H,16,19)
InChIKeyGNCXAVSTKVWZCH-UHFFFAOYSA-N
MW318.27 g/mol
LogP3.33
Rot. Bonds2

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

N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide (PubChem CID 773296) has the molecular formula C13H17Cl2N3S and a molecular weight of 318.27 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide
PubChem CID773296
Molecular FormulaC13H17Cl2N3S
Molecular Weight318.27 g/mol
Exact Mass317.05
IUPAC NameN-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C13H17Cl2N3S/c1-2-17-5-7-18(8-6-17)13(19)16-10-3-4-11(14)12(15)9-10/h3-4,9H,2,5-8H2,1H3,(H,16,19)
InChIKeyGNCXAVSTKVWZCH-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

Neburon
CID 11145
1-(3,4-Dichlorophenyl)piperazine
CID 93601
N-(3,4-Dichlorophenyl)thiourea
CID 710776
3-(4-Chlorophenyl)-1,1-dimethyl-2-thiourea
CID 2731043
N-(4-chlorophenyl)-N'-cyclohexylthiourea
CID 709206
5-chloro-1-ethyl-1H-benzimidazole-2-thiol
CID 2744238
1-Cyclohexyl-3-(3,4-dichlorophenyl)thiourea
CID 773317
N-(3-chlorophenyl)-N'-cyclohexylthiourea
CID 826728
N-(3,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide
CID 841861
N-(3-chlorophenyl)-4-methyl-1-piperazinecarbothioamide
CID 881841
N-(2,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide
CID 881854
5,6-Dichloro-1-methyl-1,3-dihydro-2H-benzimidazole-2-thione
CID 3414285

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide (CID 773296) is N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide is CCN1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide?
The InChIKey is GNCXAVSTKVWZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3S/c1-2-17-5-7-18(8-6-17)13(19)16-10-3-4-11(14)12(15)9-10/h3-4,9H,2,5-8H2,1H3,(H,16,19).
What are the key properties of N-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide?
N-(3,4-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-(3,4-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide is sourced from PubChem (CID 773296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).