N-(2,5-dimethylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide

C14H21N3O2S2 — CID 19687937

IUPACN-(2,5-dimethylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C14H21N3O2S2/c1-11-4-5-12(2)13(10-11)15-14(20)16-6-8-17(9-7-16)21(3,18)19/h4-5,10H,6-9H2,1-3H3,(H,15,20)
InChIKeyVKFMUZAQZVZVDA-UHFFFAOYSA-N
MW327.48 g/mol
LogP1.58
Rot. Bonds2

About N-(2,5-dimethylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide

N-(2,5-dimethylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide (PubChem CID 19687937) has the molecular formula C14H21N3O2S2 and a molecular weight of 327.48 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
PubChem CID19687937
Molecular FormulaC14H21N3O2S2
Molecular Weight327.48 g/mol
Exact Mass327.11
IUPAC NameN-(2,5-dimethylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide
SMILESCc1ccc(C)c(NC(=S)N2CCN(S(C)(=O)=O)CC2)c1
InChIInChI=1S/C14H21N3O2S2/c1-11-4-5-12(2)13(10-11)15-14(20)16-6-8-17(9-7-16)21(3,18)19/h4-5,10H,6-9H2,1-3H3,(H,15,20)
InChIKeyVKFMUZAQZVZVDA-UHFFFAOYSA-N
XLogP1.58
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 51.58
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-(2,5-dimethylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(2,5-dimethylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide (CID 19687937) is N-(2,5-dimethylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide is Cc1ccc(C)c(NC(=S)N2CCN(S(C)(=O)=O)CC2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide?
The InChIKey is VKFMUZAQZVZVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S2/c1-11-4-5-12(2)13(10-11)15-14(20)16-6-8-17(9-7-16)21(3,18)19/h4-5,10H,6-9H2,1-3H3,(H,15,20).
What are the key properties of N-(2,5-dimethylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide?
N-(2,5-dimethylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide has a molecular weight of 327.48 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-4-methylsulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 19687937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).