butyl-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium

C18H30N3OS+ — CID 4105403

IUPACbutyl-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
SMILESCCCC[NH+](C)C1CCN(C(=S)Nc2ccc(OC)cc2)CC1
InChIInChI=1S/C18H29N3OS/c1-4-5-12-20(2)16-10-13-21(14-11-16)18(23)19-15-6-8-17(22-3)9-7-15/h6-9,16H,4-5,10-14H2,1-3H3,(H,19,23)/p+1
InChIKeyVDHODBWYTMUNNU-UHFFFAOYSA-O
MW336.52 g/mol
LogP2.17
Rot. Bonds6

About butyl-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium

butyl-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium (PubChem CID 4105403) has the molecular formula C18H30N3OS+ and a molecular weight of 336.52 g/mol. Its IUPAC name is butyl-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium.

Molecular Properties

Compound Namebutyl-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
PubChem CID4105403
Molecular FormulaC18H30N3OS+
Molecular Weight336.52 g/mol
Exact Mass336.21
IUPAC Namebutyl-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
SMILESCCCC[NH+](C)C1CCN(C(=S)Nc2ccc(OC)cc2)CC1
InChIInChI=1S/C18H29N3OS/c1-4-5-12-20(2)16-10-13-21(14-11-16)18(23)19-15-6-8-17(22-3)9-7-15/h6-9,16H,4-5,10-14H2,1-3H3,(H,19,23)/p+1
InChIKeyVDHODBWYTMUNNU-UHFFFAOYSA-O
XLogP2.17
TPSA28.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl-[1-[(3-chloro-4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 4295972
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
methyl-[1-[(4-methylphenyl)carbamothioyl]piperidin-4-yl]-(2-morpholin-4-ium-4-ylethyl)azanium
CID 5075637
(3S)-N-(4-methoxyphenyl)-3-(pyrrolidine-1-carbonyl)piperidine-1-carbothioamide
CID 1257728
4-(1,3-benzodioxol-5-ylamino)-N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 5302085
[1-[(4-ethoxycarbonylphenyl)carbamothioyl]piperidin-4-yl]-methyl-propan-2-ylazanium
CID 4603487
4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 2460838
4-methoxy-N-[1-(phenylcarbamothioyl)piperidin-4-yl]benzamide
CID 3218579
N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659962
N-(4-methoxyphenyl)-4-(2-methyl-6-propylpyrimidin-4-yl)piperazine-1-carbothioamide
CID 5302543
ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
4-[(4-cyanophenyl)methyl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 8658135

Frequently Asked Questions

What is the IUPAC name of butyl-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium?
The IUPAC name of butyl-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium (CID 4105403) is butyl-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium.
What is the SMILES notation for butyl-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium?
The canonical SMILES for butyl-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium is CCCC[NH+](C)C1CCN(C(=S)Nc2ccc(OC)cc2)CC1.
What is the InChIKey of butyl-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium?
The InChIKey is VDHODBWYTMUNNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H29N3OS/c1-4-5-12-20(2)16-10-13-21(14-11-16)18(23)19-15-6-8-17(22-3)9-7-15/h6-9,16H,4-5,10-14H2,1-3H3,(H,19,23)/p+1.
What are the key properties of butyl-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium?
butyl-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium has a molecular weight of 336.52 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[1-[(4-methoxyphenyl)carbamothioyl]piperidin-4-yl]-methylazanium is sourced from PubChem (CID 4105403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).