4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide

C20H25N3O3S2 — CID 8659772

IUPAC4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1
InChIInChI=1S/C20H25N3O3S2/c1-15-7-8-19(16(2)13-15)28(24,25)23-11-9-22(10-12-23)20(27)21-17-5-4-6-18(14-17)26-3/h4-8,13-14H,9-12H2,1-3H3,(H,21,27)
InChIKeyGZSNMPBTRYGYQE-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.02
Rot. Bonds4

About 4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide

4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 8659772) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID8659772
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC Name4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1
InChIInChI=1S/C20H25N3O3S2/c1-15-7-8-19(16(2)13-15)28(24,25)23-11-9-22(10-12-23)20(27)21-17-5-4-6-18(14-17)26-3/h4-8,13-14H,9-12H2,1-3H3,(H,21,27)
InChIKeyGZSNMPBTRYGYQE-UHFFFAOYSA-N
XLogP3.02
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8659773
4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8658304
4-(2-fluorophenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8659990
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3-methoxyphenyl)methoxy]ethanone
CID 46489728
N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
1-(2,4-dimethylphenyl)sulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine
CID 110412373
N-(3-methoxyphenyl)thiomorpholine-4-carbothioamide
CID 125475588
1-(3-methoxyphenyl)-3-[4-methyl-3-(4-methylpiperazin-1-yl)sulfonylphenyl]urea
CID 100746610
N-(3-methoxyphenyl)-4-(2-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 55517694
4-(benzenesulfonyl)-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 51515803
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-methoxyphenoxy)propan-1-one
CID 46508723

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide (CID 8659772) is 4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide is COc1cccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is GZSNMPBTRYGYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S2/c1-15-7-8-19(16(2)13-15)28(24,25)23-11-9-22(10-12-23)20(27)21-17-5-4-6-18(14-17)26-3/h4-8,13-14H,9-12H2,1-3H3,(H,21,27).
What are the key properties of 4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 419.57 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8659772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).