4-(2,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide

C19H31N4O3S2+ — CID 8743184

IUPAC4-(2,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=S)NCC[NH+]3CCOCC3)CC2)c(C)c1
InChIInChI=1S/C19H30N4O3S2/c1-16-3-4-18(17(2)15-16)28(24,25)23-9-7-22(8-10-23)19(27)20-5-6-21-11-13-26-14-12-21/h3-4,15H,5-14H2,1-2H3,(H,20,27)/p+1
InChIKeyWKUFVPADPVXHGY-UHFFFAOYSA-O
MW427.62 g/mol
LogP-0.60
Rot. Bonds5

About 4-(2,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide

4-(2,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide (PubChem CID 8743184) has the molecular formula C19H31N4O3S2+ and a molecular weight of 427.62 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide
PubChem CID8743184
Molecular FormulaC19H31N4O3S2+
Molecular Weight427.62 g/mol
Exact Mass427.18
IUPAC Name4-(2,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=S)NCC[NH+]3CCOCC3)CC2)c(C)c1
InChIInChI=1S/C19H30N4O3S2/c1-16-3-4-18(17(2)15-16)28(24,25)23-9-7-22(8-10-23)19(27)20-5-6-21-11-13-26-14-12-21/h3-4,15H,5-14H2,1-2H3,(H,20,27)/p+1
InChIKeyWKUFVPADPVXHGY-UHFFFAOYSA-O
XLogP-0.60
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide
CID 8744468
4-(2,4-dimethylphenyl)sulfonyl-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8659773
4-(2,4-dimethylphenyl)sulfonyl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 27534466
4-(2,4-dimethylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811964
4-(2-chlorophenyl)-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide
CID 8626825
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
1-(2,4-dimethylphenyl)sulfonyl-4-ethylsulfonylpiperazine
CID 78788595
4-chloro-N-(2-morpholin-4-ium-4-ylethyl)-3-morpholin-4-ylsulfonylbenzamide
CID 7150357
4-(2,4-dimethylphenyl)sulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8659772
3-(2,4-dimethylphenyl)sulfonyl-1,3-oxazolidine
CID 110740045
4-(2,4-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 9207906
(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8730579

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide (CID 8743184) is 4-(2,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide is Cc1ccc(S(=O)(=O)N2CCN(C(=S)NCC[NH+]3CCOCC3)CC2)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide?
The InChIKey is WKUFVPADPVXHGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30N4O3S2/c1-16-3-4-18(17(2)15-16)28(24,25)23-9-7-22(8-10-23)19(27)20-5-6-21-11-13-26-14-12-21/h3-4,15H,5-14H2,1-2H3,(H,20,27)/p+1.
What are the key properties of 4-(2,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide?
4-(2,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide has a molecular weight of 427.62 g/mol, XLogP of -0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)sulfonyl-N-(2-morpholin-4-ium-4-ylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8743184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).