4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide

C16H25N3O2S2 — CID 8744468

IUPAC4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide
SMILESCCCNC(=S)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C16H25N3O2S2/c1-4-7-17-16(22)18-8-10-19(11-9-18)23(20,21)15-12-13(2)5-6-14(15)3/h5-6,12H,4,7-11H2,1-3H3,(H,17,22)
InChIKeyWRVDBXGGTAJUCL-UHFFFAOYSA-N
MW355.53 g/mol
LogP1.89
Rot. Bonds4

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

4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide (PubChem CID 8744468) has the molecular formula C16H25N3O2S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide
PubChem CID8744468
Molecular FormulaC16H25N3O2S2
Molecular Weight355.53 g/mol
Exact Mass355.14
IUPAC Name4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide
SMILESCCCNC(=S)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1
InChIInChI=1S/C16H25N3O2S2/c1-4-7-17-16(22)18-8-10-19(11-9-18)23(20,21)15-12-13(2)5-6-14(15)3/h5-6,12H,4,7-11H2,1-3H3,(H,17,22)
InChIKeyWRVDBXGGTAJUCL-UHFFFAOYSA-N
XLogP1.89
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 6465159
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 110817309
4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811964
methyl 4-(2,5-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818496
(3R)-1-(2,5-dimethylphenyl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 94381355
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
1-butyl-4-(2,5-dimethylphenyl)sulfonylpiperazine
CID 52526261
4-(2,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide
CID 8743184
cyclopentyl-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 8924226
N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8696519
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8744706
N-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 42948890

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide?
The IUPAC name of 4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide (CID 8744468) is 4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide is CCCNC(=S)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1.
What is the InChIKey of 4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide?
The InChIKey is WRVDBXGGTAJUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S2/c1-4-7-17-16(22)18-8-10-19(11-9-18)23(20,21)15-12-13(2)5-6-14(15)3/h5-6,12H,4,7-11H2,1-3H3,(H,17,22).
What are the key properties of 4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide?
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide has a molecular weight of 355.53 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide is sourced from PubChem (CID 8744468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).