methyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate

C15H18N2O4S2 — CID 9053878

IUPACmethyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=S)NCc2ccc3c(c2)OCO3)CCS1
InChIInChI=1S/C15H18N2O4S2/c1-19-14(18)13-8-17(4-5-23-13)15(22)16-7-10-2-3-11-12(6-10)21-9-20-11/h2-3,6,13H,4-5,7-9H2,1H3,(H,16,22)/t13-/m1/s1
InChIKeyUKHKWYPJGFAQKD-CYBMUJFWSA-N
MW354.45 g/mol
LogP1.38
Rot. Bonds3

About methyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate

methyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate (PubChem CID 9053878) has the molecular formula C15H18N2O4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate
PubChem CID9053878
Molecular FormulaC15H18N2O4S2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC Namemethyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@H]1CN(C(=S)NCc2ccc3c(c2)OCO3)CCS1
InChIInChI=1S/C15H18N2O4S2/c1-19-14(18)13-8-17(4-5-23-13)15(22)16-7-10-2-3-11-12(6-10)21-9-20-11/h2-3,6,13H,4-5,7-9H2,1H3,(H,16,22)/t13-/m1/s1
InChIKeyUKHKWYPJGFAQKD-CYBMUJFWSA-N
XLogP1.38
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperidine-3-carboxylate
CID 23995673
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
(4aS,8aS)-N-(1,3-benzodioxol-5-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724710
methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
methyl 3-[4-[[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)morpholin-2-yl]methoxy]phenyl]-3-oxopropanoate
CID 3812632
2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 74227686
methyl (2S,4R)-1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxylate
CID 56804659
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-1-carbothioamide
CID 7941796
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide
CID 3866777
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
N-(1,3-benzodioxol-5-ylmethyl)-2-(piperidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109132202
N-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 84529504

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate (CID 9053878) is methyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate is COC(=O)[C@H]1CN(C(=S)NCc2ccc3c(c2)OCO3)CCS1.
What is the InChIKey of methyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate?
The InChIKey is UKHKWYPJGFAQKD-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H18N2O4S2/c1-19-14(18)13-8-17(4-5-23-13)15(22)16-7-10-2-3-11-12(6-10)21-9-20-11/h2-3,6,13H,4-5,7-9H2,1H3,(H,16,22)/t13-/m1/s1.
What are the key properties of methyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate?
methyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)thiomorpholine-2-carboxylate is sourced from PubChem (CID 9053878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).