methyl 2-[[2-(hydroxymethyl)piperidine-1-carbothioyl]amino]-4,5-dimethoxybenzoate

C17H24N2O5S — CID 4892173

IUPACmethyl 2-[[2-(hydroxymethyl)piperidine-1-carbothioyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCCC1CO
InChIInChI=1S/C17H24N2O5S/c1-22-14-8-12(16(21)24-3)13(9-15(14)23-2)18-17(25)19-7-5-4-6-11(19)10-20/h8-9,11,20H,4-7,10H2,1-3H3,(H,18,25)
InChIKeyPJBSFZLGPKTCRT-UHFFFAOYSA-N
MW368.46 g/mol
LogP2.03
Rot. Bonds5

About methyl 2-[[2-(hydroxymethyl)piperidine-1-carbothioyl]amino]-4,5-dimethoxybenzoate

methyl 2-[[2-(hydroxymethyl)piperidine-1-carbothioyl]amino]-4,5-dimethoxybenzoate (PubChem CID 4892173) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is methyl 2-[[2-(hydroxymethyl)piperidine-1-carbothioyl]amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(hydroxymethyl)piperidine-1-carbothioyl]amino]-4,5-dimethoxybenzoate
PubChem CID4892173
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Namemethyl 2-[[2-(hydroxymethyl)piperidine-1-carbothioyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCCC1CO
InChIInChI=1S/C17H24N2O5S/c1-22-14-8-12(16(21)24-3)13(9-15(14)23-2)18-17(25)19-7-5-4-6-11(19)10-20/h8-9,11,20H,4-7,10H2,1-3H3,(H,18,25)
InChIKeyPJBSFZLGPKTCRT-UHFFFAOYSA-N
XLogP2.03
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(5-chloro-2-methoxyphenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 972974
methyl 4,5-dimethoxy-2-(morpholine-4-carbothioylamino)benzoate
CID 1253395
methyl 2-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]benzoate
CID 156874403
(2-amino-4,5-dimethoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210017
methyl 4-[5-(ethoxycarbonylamino)-4-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]-2-methoxyphenoxy]butanoate
CID 156578587
(2-amino-2-oxoethyl) 2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoate
CID 7812130
[2-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 43421310
N-(2,4-dichlorophenyl)-2-(hydroxymethyl)piperidine-1-carbothioamide
CID 2958699
9H-fluoren-9-ylmethyl N-[2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,5-dimethoxyphenyl]carbamate
CID 58757581
methyl 4,5-dimethoxy-2-(piperidine-3-carbonylamino)benzoate;hydrochloride
CID 119265013
methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5-dimethoxybenzoate
CID 2974118
(2R)-N-(5-tert-butyl-2-methoxyphenyl)-2-(hydroxymethyl)azepane-1-carboxamide
CID 97283598

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(hydroxymethyl)piperidine-1-carbothioyl]amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[[2-(hydroxymethyl)piperidine-1-carbothioyl]amino]-4,5-dimethoxybenzoate (CID 4892173) is methyl 2-[[2-(hydroxymethyl)piperidine-1-carbothioyl]amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[[2-(hydroxymethyl)piperidine-1-carbothioyl]amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[[2-(hydroxymethyl)piperidine-1-carbothioyl]amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCCC1CO.
What is the InChIKey of methyl 2-[[2-(hydroxymethyl)piperidine-1-carbothioyl]amino]-4,5-dimethoxybenzoate?
The InChIKey is PJBSFZLGPKTCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-22-14-8-12(16(21)24-3)13(9-15(14)23-2)18-17(25)19-7-5-4-6-11(19)10-20/h8-9,11,20H,4-7,10H2,1-3H3,(H,18,25).
What are the key properties of methyl 2-[[2-(hydroxymethyl)piperidine-1-carbothioyl]amino]-4,5-dimethoxybenzoate?
methyl 2-[[2-(hydroxymethyl)piperidine-1-carbothioyl]amino]-4,5-dimethoxybenzoate has a molecular weight of 368.46 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(hydroxymethyl)piperidine-1-carbothioyl]amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 4892173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).