4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide

C18H21ClN3S+ — CID 3585498

IUPAC4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C18H20ClN3S/c19-16-6-8-17(9-7-16)20-18(23)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,23)/p+1
InChIKeyNTCKPXJSQGUTTN-UHFFFAOYSA-O
MW346.91 g/mol
LogP2.44
Rot. Bonds3

About 4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide

4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide (PubChem CID 3585498) has the molecular formula C18H21ClN3S+ and a molecular weight of 346.91 g/mol. Its IUPAC name is 4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide
PubChem CID3585498
Molecular FormulaC18H21ClN3S+
Molecular Weight346.91 g/mol
Exact Mass346.11
IUPAC Name4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C18H20ClN3S/c19-16-6-8-17(9-7-16)20-18(23)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,23)/p+1
InChIKeyNTCKPXJSQGUTTN-UHFFFAOYSA-O
XLogP2.44
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.91
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide
CID 7237332
4-[(4-chlorophenyl)methyl]-N-methylpiperazin-4-ium-1-carbothioamide
CID 8696399
(4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione
CID 7446558
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
4-benzyl-N-(3,4-dichlorophenyl)piperazin-4-ium-1-carboxamide
CID 7359826
N-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 7470287
N-[4-[[4-(4-chlorophenyl)piperazin-1-ium-1-yl]methyl]phenyl]acetamide
CID 6939888
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9214271
4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide
CID 8743565
N-(3,4-dimethylphenyl)-4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 8561224
4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652
(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
CID 7441438

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide?
The IUPAC name of 4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide (CID 3585498) is 4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide is S=C(Nc1ccc(Cl)cc1)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide?
The InChIKey is NTCKPXJSQGUTTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20ClN3S/c19-16-6-8-17(9-7-16)20-18(23)22-12-10-21(11-13-22)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,20,23)/p+1.
What are the key properties of 4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide?
4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide has a molecular weight of 346.91 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(4-chlorophenyl)piperazin-4-ium-1-carbothioamide is sourced from PubChem (CID 3585498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).