1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide

C20H32N4O3S2 — CID 43076515

IUPAC1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(C(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1
InChIInChI=1S/C20H32N4O3S2/c1-4-5-6-12-21-19(25)16-10-13-24(14-11-16)20(28)22-17-8-7-9-18(15-17)29(26,27)23(2)3/h7-9,15-16H,4-6,10-14H2,1-3H3,(H,21,25)(H,22,28)
InChIKeyMMNIEMUYIAAMSU-UHFFFAOYSA-N
MW440.64 g/mol
LogP2.65
Rot. Bonds8

About 1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide

1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide (PubChem CID 43076515) has the molecular formula C20H32N4O3S2 and a molecular weight of 440.64 g/mol. Its IUPAC name is 1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide
PubChem CID43076515
Molecular FormulaC20H32N4O3S2
Molecular Weight440.64 g/mol
Exact Mass440.19
IUPAC Name1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide
SMILESCCCCCNC(=O)C1CCN(C(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1
InChIInChI=1S/C20H32N4O3S2/c1-4-5-6-12-21-19(25)16-10-13-24(14-11-16)20(28)22-17-8-7-9-18(15-17)29(26,27)23(2)3/h7-9,15-16H,4-6,10-14H2,1-3H3,(H,21,25)(H,22,28)
InChIKeyMMNIEMUYIAAMSU-UHFFFAOYSA-N
XLogP2.65
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.64
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]piperidine-4-carboxamide
CID 8627230
1-[(4-methylphenyl)carbamothioyl]-N-pentylpiperidine-4-carboxamide
CID 43076522
1-[3-(dimethylsulfamoyl)phenyl]-3-(pentylcarbamothioylamino)thiourea
CID 8655058
1-(benzylcarbamothioyl)-N-pentylpiperidine-4-carboxamide
CID 43076523
(3S)-1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]piperidine-3-carboxamide
CID 8628883
1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide
CID 43076499
4-N-(3-acetamidophenyl)-1-N-pentylcyclohexane-1,4-dicarboxamide
CID 109149868
(3S)-1-acetyl-N-[3-(dimethylsulfamoyl)phenyl]piperidine-3-carboxamide
CID 9208005
1-[3-(dimethylamino)propyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4041337
1-(3,4-dimethylphenyl)sulfonyl-N-[3-(dimethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 24687063
1-acetyl-N-(3-methylsulfonylphenyl)piperidine-4-carboxamide
CID 33156130
1,1-dibutyl-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8624419

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide?
The IUPAC name of 1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide (CID 43076515) is 1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide?
The canonical SMILES for 1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide is CCCCCNC(=O)C1CCN(C(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)CC1.
What is the InChIKey of 1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide?
The InChIKey is MMNIEMUYIAAMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S2/c1-4-5-6-12-21-19(25)16-10-13-24(14-11-16)20(28)22-17-8-7-9-18(15-17)29(26,27)23(2)3/h7-9,15-16H,4-6,10-14H2,1-3H3,(H,21,25)(H,22,28).
What are the key properties of 1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide?
1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide has a molecular weight of 440.64 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(dimethylsulfamoyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide is sourced from PubChem (CID 43076515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).