N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperidine-1-carbothioamide

C15H23N3O2S2 — CID 4197461

IUPACN-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperidine-1-carbothioamide
SMILESCC1CCN(C(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1
InChIInChI=1S/C15H23N3O2S2/c1-12-7-9-18(10-8-12)15(21)16-13-5-4-6-14(11-13)22(19,20)17(2)3/h4-6,11-12H,7-10H2,1-3H3,(H,16,21)
InChIKeyDTLUGTGBBFMBOT-UHFFFAOYSA-N
MW341.50 g/mol
LogP2.37
Rot. Bonds3

About N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperidine-1-carbothioamide

N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperidine-1-carbothioamide (PubChem CID 4197461) has the molecular formula C15H23N3O2S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperidine-1-carbothioamide
PubChem CID4197461
Molecular FormulaC15H23N3O2S2
Molecular Weight341.50 g/mol
Exact Mass341.12
IUPAC NameN-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperidine-1-carbothioamide
SMILESCC1CCN(C(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1
InChIInChI=1S/C15H23N3O2S2/c1-12-7-9-18(10-8-12)15(21)16-13-5-4-6-14(11-13)22(19,20)17(2)3/h4-6,11-12H,7-10H2,1-3H3,(H,16,21)
InChIKeyDTLUGTGBBFMBOT-UHFFFAOYSA-N
XLogP2.37
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.37
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-[(2E)-3-phenylprop-2-en-1-yl]-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 1213452
Carbonic anhydrase inhibitor 3
CID 38150302
4-methyl-N-(4-sulfamoylphenyl)piperazine-1-carbothioamide
CID 805196
N-(4-sulfamoylphenyl)pyrrolidine-1-carbothioamide
CID 971923
4-[(anilinocarbonothioyl)amino]-N,N-diethylbenzenesulfonamide
CID 1011535
N1-[4-(piperidinosulfonyl)phenyl]-3-methylpiperidine-1-carbothioamide
CID 2803140
1-Cyclohexyl-3-(4-sulfamoylphenyl)thiourea
CID 892446
N,N-dimethyl-N'-[4-(piperidinosulfonyl)phenyl]thiourea
CID 2731113
N1-[4-(piperidinosulfonyl)phenyl]-2,2-dimethylhydrazine-1-carbothioamide
CID 2803074
2(1H)-Pyrimidinethione, 3,4-dihydro-4,4,6-trimethyl-1-(3-sulfophenyl)-
CID 3034161
N-(3-methylbutanoyl)-N'-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}thiourea
CID 1791868
N-isobutyryl-N'-{4-[(4-methyl-1-piperazinyl)sulfonyl]phenyl}thiourea
CID 1792526

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperidine-1-carbothioamide?
The IUPAC name of N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperidine-1-carbothioamide (CID 4197461) is N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperidine-1-carbothioamide.
What is the SMILES notation for N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperidine-1-carbothioamide?
The canonical SMILES for N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperidine-1-carbothioamide is CC1CCN(C(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1.
What is the InChIKey of N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperidine-1-carbothioamide?
The InChIKey is DTLUGTGBBFMBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S2/c1-12-7-9-18(10-8-12)15(21)16-13-5-4-6-14(11-13)22(19,20)17(2)3/h4-6,11-12H,7-10H2,1-3H3,(H,16,21).
What are the key properties of N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperidine-1-carbothioamide?
N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperidine-1-carbothioamide has a molecular weight of 341.50 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylsulfamoyl)phenyl]-4-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 4197461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).