1-[(2,5-dimethylphenyl)carbamothioyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide

C20H31N4OS+ — CID 4752589

IUPAC1-[(2,5-dimethylphenyl)carbamothioyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide
SMILESCc1ccc(C)c(NC(=S)N2CCC(C(N)=O)([NH+]3CCCCC3)CC2)c1
InChIInChI=1S/C20H30N4OS/c1-15-6-7-16(2)17(14-15)22-19(26)23-12-8-20(9-13-23,18(21)25)24-10-4-3-5-11-24/h6-7,14H,3-5,8-13H2,1-2H3,(H2,21,25)(H,22,26)/p+1
InChIKeyFUNAHHGNDJAJIU-UHFFFAOYSA-O
MW375.56 g/mol
LogP1.39
Rot. Bonds3

About 1-[(2,5-dimethylphenyl)carbamothioyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide

1-[(2,5-dimethylphenyl)carbamothioyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide (PubChem CID 4752589) has the molecular formula C20H31N4OS+ and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)carbamothioyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)carbamothioyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide
PubChem CID4752589
Molecular FormulaC20H31N4OS+
Molecular Weight375.56 g/mol
Exact Mass375.22
IUPAC Name1-[(2,5-dimethylphenyl)carbamothioyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide
SMILESCc1ccc(C)c(NC(=S)N2CCC(C(N)=O)([NH+]3CCCCC3)CC2)c1
InChIInChI=1S/C20H30N4OS/c1-15-6-7-16(2)17(14-15)22-19(26)23-12-8-20(9-13-23,18(21)25)24-10-4-3-5-11-24/h6-7,14H,3-5,8-13H2,1-2H3,(H2,21,25)(H,22,26)/p+1
InChIKeyFUNAHHGNDJAJIU-UHFFFAOYSA-O
XLogP1.39
TPSA62.80 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethylphenyl)-4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-4-ium-1-carbothioamide
CID 9240625
N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide
CID 3478080
methyl 4-carbamothioyl-1-[(2,5-dimethylphenyl)carbamoyl]piperidine-4-carboxylate
CID 125499527
cyclohexyl-[1-[(2,5-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 5216675
N-(2,5-dimethylphenyl)-1-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 108971649
N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659830
N-(2,5-dimethylphenyl)-1-methylcyclohexane-1-carboxamide
CID 56695193
N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
CID 19653661
N-(2,5-dimethylphenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
CID 8600526
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539310
N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653628
N-(2,5-dimethylphenyl)-4-(4-methoxybenzoyl)piperidine-1-carbothioamide
CID 1438206

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)carbamothioyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[(2,5-dimethylphenyl)carbamothioyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide (CID 4752589) is 1-[(2,5-dimethylphenyl)carbamothioyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)carbamothioyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(2,5-dimethylphenyl)carbamothioyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide is Cc1ccc(C)c(NC(=S)N2CCC(C(N)=O)([NH+]3CCCCC3)CC2)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)carbamothioyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide?
The InChIKey is FUNAHHGNDJAJIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H30N4OS/c1-15-6-7-16(2)17(14-15)22-19(26)23-12-8-20(9-13-23,18(21)25)24-10-4-3-5-11-24/h6-7,14H,3-5,8-13H2,1-2H3,(H2,21,25)(H,22,26)/p+1.
What are the key properties of 1-[(2,5-dimethylphenyl)carbamothioyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide?
1-[(2,5-dimethylphenyl)carbamothioyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide has a molecular weight of 375.56 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)carbamothioyl]-4-piperidin-1-ium-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 4752589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).