N-[2-(4-chlorophenyl)ethyl]-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide

C19H24ClN3S2 — CID 3742317

IUPACN-[2-(4-chlorophenyl)ethyl]-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide
SMILESS=C(NCCc1ccc(Cl)cc1)N1CCN(CCc2cccs2)CC1
InChIInChI=1S/C19H24ClN3S2/c20-17-5-3-16(4-6-17)7-9-21-19(24)23-13-11-22(12-14-23)10-8-18-2-1-15-25-18/h1-6,15H,7-14H2,(H,21,24)
InChIKeyKXCVAZDJWSMKLS-UHFFFAOYSA-N
MW394.01 g/mol
LogP3.68
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide

N-[2-(4-chlorophenyl)ethyl]-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide (PubChem CID 3742317) has the molecular formula C19H24ClN3S2 and a molecular weight of 394.01 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide
PubChem CID3742317
Molecular FormulaC19H24ClN3S2
Molecular Weight394.01 g/mol
Exact Mass393.11
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide
SMILESS=C(NCCc1ccc(Cl)cc1)N1CCN(CCc2cccs2)CC1
InChIInChI=1S/C19H24ClN3S2/c20-17-5-3-16(4-6-17)7-9-21-19(24)23-13-11-22(12-14-23)10-8-18-2-1-15-25-18/h1-6,15H,7-14H2,(H,21,24)
InChIKeyKXCVAZDJWSMKLS-UHFFFAOYSA-N
XLogP3.68
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.01
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 113074569
4-acetyl-N-[2-(4-chlorophenyl)ethyl]-1,4-diazepane-1-carbothioamide
CID 3773187
N-(1,3-benzodioxol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide
CID 5175978
N-[2-(4-chlorophenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 3680294
N-[2-(4-chlorophenyl)ethyl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 55364689
N-(3-chloro-4-methylphenyl)-4-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 3717878
N-[2-(4-chlorophenyl)ethyl]-7,8-dihydroxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 11574380
3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61190024
4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide
CID 2225307
N-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109096
N-(2-phenylethyl)thiomorpholine-4-carbothioamide
CID 3686189
4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
CID 4521959

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide (CID 3742317) is N-[2-(4-chlorophenyl)ethyl]-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide is S=C(NCCc1ccc(Cl)cc1)N1CCN(CCc2cccs2)CC1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide?
The InChIKey is KXCVAZDJWSMKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3S2/c20-17-5-3-16(4-6-17)7-9-21-19(24)23-13-11-22(12-14-23)10-8-18-2-1-15-25-18/h1-6,15H,7-14H2,(H,21,24).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide?
N-[2-(4-chlorophenyl)ethyl]-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide has a molecular weight of 394.01 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3742317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).