methyl-[1-[(4-methylphenyl)carbamothioyl]piperidin-4-yl]-(2-morpholin-4-ium-4-ylethyl)azanium

C20H34N4OS+2 — CID 5075637

IUPACmethyl-[1-[(4-methylphenyl)carbamothioyl]piperidin-4-yl]-(2-morpholin-4-ium-4-ylethyl)azanium
SMILESCc1ccc(NC(=S)N2CCC([NH+](C)CC[NH+]3CCOCC3)CC2)cc1
InChIInChI=1S/C20H32N4OS/c1-17-3-5-18(6-4-17)21-20(26)24-9-7-19(8-10-24)22(2)11-12-23-13-15-25-16-14-23/h3-6,19H,7-16H2,1-2H3,(H,21,26)/p+2
InChIKeyWDYHBSJWOACAKM-UHFFFAOYSA-P
MW378.59 g/mol
LogP-0.41
Rot. Bonds5

About methyl-[1-[(4-methylphenyl)carbamothioyl]piperidin-4-yl]-(2-morpholin-4-ium-4-ylethyl)azanium

methyl-[1-[(4-methylphenyl)carbamothioyl]piperidin-4-yl]-(2-morpholin-4-ium-4-ylethyl)azanium (PubChem CID 5075637) has the molecular formula C20H34N4OS+2 and a molecular weight of 378.59 g/mol. Its IUPAC name is methyl-[1-[(4-methylphenyl)carbamothioyl]piperidin-4-yl]-(2-morpholin-4-ium-4-ylethyl)azanium.

Molecular Properties

Compound Namemethyl-[1-[(4-methylphenyl)carbamothioyl]piperidin-4-yl]-(2-morpholin-4-ium-4-ylethyl)azanium
PubChem CID5075637
Molecular FormulaC20H34N4OS+2
Molecular Weight378.59 g/mol
Exact Mass378.24
IUPAC Namemethyl-[1-[(4-methylphenyl)carbamothioyl]piperidin-4-yl]-(2-morpholin-4-ium-4-ylethyl)azanium
SMILESCc1ccc(NC(=S)N2CCC([NH+](C)CC[NH+]3CCOCC3)CC2)cc1
InChIInChI=1S/C20H32N4OS/c1-17-3-5-18(6-4-17)21-20(26)24-9-7-19(8-10-24)22(2)11-12-23-13-15-25-16-14-23/h3-6,19H,7-16H2,1-2H3,(H,21,26)/p+2
InChIKeyWDYHBSJWOACAKM-UHFFFAOYSA-P
XLogP-0.41
TPSA33.38 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.59
LogP ≤ 5-0.41
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

butyl-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 4105403
butyl-[1-[(3-chloro-4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 4295972
(2S)-N-(4-fluorophenyl)-2-(2-morpholin-4-ium-4-ylethyl)piperidine-1-carbothioamide
CID 7176799
1-(1-acetylpiperidin-4-yl)-3-(3,4-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 4533939
ethyl 4-[[4-(morpholine-4-carbonyl)piperidine-1-carbothioyl]amino]benzoate
CID 5296823
cyclohexyl-[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 4122865
[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium
CID 4603487
1-[(4-methylphenyl)carbamothioyl]-N-pentylpiperidine-4-carboxamide
CID 43076522
4-[methyl-[(1S,2R)-2-methylcyclohexyl]amino]-N-(4-methylphenyl)piperidine-1-carbothioamide
CID 92696989
N-(3,4-dimethylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 8614832
N-phenylmorpholine-4-carbothioamide
CID 139054920
1-(1-acetylpiperidin-4-yl)-3-(2,6-dimethylphenyl)-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 4062179

Frequently Asked Questions

What is the IUPAC name of methyl-[1-[(4-methylphenyl)carbamothioyl]piperidin-4-yl]-(2-morpholin-4-ium-4-ylethyl)azanium?
The IUPAC name of methyl-[1-[(4-methylphenyl)carbamothioyl]piperidin-4-yl]-(2-morpholin-4-ium-4-ylethyl)azanium (CID 5075637) is methyl-[1-[(4-methylphenyl)carbamothioyl]piperidin-4-yl]-(2-morpholin-4-ium-4-ylethyl)azanium.
What is the SMILES notation for methyl-[1-[(4-methylphenyl)carbamothioyl]piperidin-4-yl]-(2-morpholin-4-ium-4-ylethyl)azanium?
The canonical SMILES for methyl-[1-[(4-methylphenyl)carbamothioyl]piperidin-4-yl]-(2-morpholin-4-ium-4-ylethyl)azanium is Cc1ccc(NC(=S)N2CCC([NH+](C)CC[NH+]3CCOCC3)CC2)cc1.
What is the InChIKey of methyl-[1-[(4-methylphenyl)carbamothioyl]piperidin-4-yl]-(2-morpholin-4-ium-4-ylethyl)azanium?
The InChIKey is WDYHBSJWOACAKM-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H32N4OS/c1-17-3-5-18(6-4-17)21-20(26)24-9-7-19(8-10-24)22(2)11-12-23-13-15-25-16-14-23/h3-6,19H,7-16H2,1-2H3,(H,21,26)/p+2.
What are the key properties of methyl-[1-[(4-methylphenyl)carbamothioyl]piperidin-4-yl]-(2-morpholin-4-ium-4-ylethyl)azanium?
methyl-[1-[(4-methylphenyl)carbamothioyl]piperidin-4-yl]-(2-morpholin-4-ium-4-ylethyl)azanium has a molecular weight of 378.59 g/mol, XLogP of -0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[1-[(4-methylphenyl)carbamothioyl]piperidin-4-yl]-(2-morpholin-4-ium-4-ylethyl)azanium is sourced from PubChem (CID 5075637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).