1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]thiourea

C15H23N3O5S — CID 168847448

IUPAC1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]thiourea
SMILESCOC[C@H]1C[C@@H](NC(=S)NCCN2C(=O)C=CC2=O)[C@@H](OC)C1O
InChIInChI=1S/C15H23N3O5S/c1-22-8-9-7-10(14(23-2)13(9)21)17-15(24)16-5-6-18-11(19)3-4-12(18)20/h3-4,9-10,13-14,21H,5-8H2,1-2H3,(H2,16,17,24)/t9-,10-,13?,14-/m1/s1
InChIKeyYOMOAKRNPVIOON-MNPOPGLPSA-N
MW357.43 g/mol
LogP-1.21
Rot. Bonds7

About 1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]thiourea

1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]thiourea (PubChem CID 168847448) has the molecular formula C15H23N3O5S and a molecular weight of 357.43 g/mol. Its IUPAC name is 1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]thiourea.

Molecular Properties

Compound Name1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]thiourea
PubChem CID168847448
Molecular FormulaC15H23N3O5S
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Name1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]thiourea
SMILESCOC[C@H]1C[C@@H](NC(=S)NCCN2C(=O)C=CC2=O)[C@@H](OC)C1O
InChIInChI=1S/C15H23N3O5S/c1-22-8-9-7-10(14(23-2)13(9)21)17-15(24)16-5-6-18-11(19)3-4-12(18)20/h3-4,9-10,13-14,21H,5-8H2,1-2H3,(H2,16,17,24)/t9-,10-,13?,14-/m1/s1
InChIKeyYOMOAKRNPVIOON-MNPOPGLPSA-N
XLogP-1.21
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 5-1.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5R)-3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamothioylamino]-2-methoxy-5-(methoxymethyl)cyclopentyl] methyl hydrogen phosphate
CID 168847546
[(2R,3R,5R)-3-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoylamino]-2-methoxy-5-(methoxymethyl)cyclopentyl] methyl hydrogen phosphate
CID 168847439
3-(2,5-dioxopyrrol-1-yl)-N-[(1R,3S,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]propanamide
CID 168847396
N-[(1S,3S,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]hexadecanamide;yttrium
CID 168847524
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-methylpropanamide
CID 118088116
1-[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]-3-methylthiourea
CID 174088302
1-(2-methoxyethyl)-3-(5-oxopyrrolidin-3-yl)thiourea
CID 106186241
1-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecamethoxy-10,15,20,25,30,35-hexakis(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl]pyrrole-2,5-dione
CID 177493232
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]propanamide
CID 51341049
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]propanamide
CID 71242767
1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[2-(methylamino)ethyl]urea
CID 142400579
1-[2-(tritiomethylamino)ethyl]pyrrole-2,5-dione
CID 158008507

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]thiourea?
The IUPAC name of 1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]thiourea (CID 168847448) is 1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]thiourea.
What is the SMILES notation for 1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]thiourea?
The canonical SMILES for 1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]thiourea is COC[C@H]1C[C@@H](NC(=S)NCCN2C(=O)C=CC2=O)[C@@H](OC)C1O.
What is the InChIKey of 1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]thiourea?
The InChIKey is YOMOAKRNPVIOON-MNPOPGLPSA-N. The full InChI is InChI=1S/C15H23N3O5S/c1-22-8-9-7-10(14(23-2)13(9)21)17-15(24)16-5-6-18-11(19)3-4-12(18)20/h3-4,9-10,13-14,21H,5-8H2,1-2H3,(H2,16,17,24)/t9-,10-,13?,14-/m1/s1.
What are the key properties of 1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]thiourea?
1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]thiourea has a molecular weight of 357.43 g/mol, XLogP of -1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]thiourea is sourced from PubChem (CID 168847448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).