N-(3-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide

C13H19N3O2S2 — CID 19687917

IUPACN-(3-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C13H19N3O2S2/c1-11-4-3-5-12(10-11)14-13(19)15-6-8-16(9-7-15)20(2,17)18/h3-5,10H,6-9H2,1-2H3,(H,14,19)
InChIKeyFRNDZYFOYPBJLX-UHFFFAOYSA-N
MW313.45 g/mol
LogP1.27
Rot. Bonds2

About N-(3-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide

N-(3-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide (PubChem CID 19687917) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
PubChem CID19687917
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC NameN-(3-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C13H19N3O2S2/c1-11-4-3-5-12(10-11)14-13(19)15-6-8-16(9-7-15)20(2,17)18/h3-5,10H,6-9H2,1-2H3,(H,14,19)
InChIKeyFRNDZYFOYPBJLX-UHFFFAOYSA-N
XLogP1.27
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 51.27
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-(3-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(3-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide (CID 19687917) is N-(3-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide is Cc1cccc(NC(=S)N2CCN(S(C)(=O)=O)CC2)c1.
What is the InChIKey of N-(3-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide?
The InChIKey is FRNDZYFOYPBJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-11-4-3-5-12(10-11)14-13(19)15-6-8-16(9-7-15)20(2,17)18/h3-5,10H,6-9H2,1-2H3,(H,14,19).
What are the key properties of N-(3-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide?
N-(3-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide has a molecular weight of 313.45 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 19687917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).