N-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazine-1-carbothioamide

C13H18ClN3O2S2 — CID 970851

IUPACN-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCS(=O)(=O)N1CCN(C(=S)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H18ClN3O2S2/c1-21(18,19)17-8-6-16(7-9-17)13(20)15-10-11-2-4-12(14)5-3-11/h2-5H,6-10H2,1H3,(H,15,20)
InChIKeyGLBJJQXTXRLIOT-UHFFFAOYSA-N
MW347.89 g/mol
LogP1.29
Rot. Bonds3

About N-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazine-1-carbothioamide

N-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazine-1-carbothioamide (PubChem CID 970851) has the molecular formula C13H18ClN3O2S2 and a molecular weight of 347.89 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazine-1-carbothioamide
PubChem CID970851
Molecular FormulaC13H18ClN3O2S2
Molecular Weight347.89 g/mol
Exact Mass347.05
IUPAC NameN-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCS(=O)(=O)N1CCN(C(=S)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H18ClN3O2S2/c1-21(18,19)17-8-6-16(7-9-17)13(20)15-10-11-2-4-12(14)5-3-11/h2-5H,6-10H2,1H3,(H,15,20)
InChIKeyGLBJJQXTXRLIOT-UHFFFAOYSA-N
XLogP1.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazine-1-carbothioamide (CID 970851) is N-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazine-1-carbothioamide is CS(=O)(=O)N1CCN(C(=S)NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazine-1-carbothioamide?
The InChIKey is GLBJJQXTXRLIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S2/c1-21(18,19)17-8-6-16(7-9-17)13(20)15-10-11-2-4-12(14)5-3-11/h2-5H,6-10H2,1H3,(H,15,20).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazine-1-carbothioamide?
N-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazine-1-carbothioamide has a molecular weight of 347.89 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-methylsulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 970851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).