3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propylthiourea

C11H18N4O2S — CID 58843266

IUPAC3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propylthiourea
SMILESNC(=S)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C11H18N4O2S/c12-11(18)13-5-1-3-7-10(17)15-6-2-4-8(15)9(16)14-7/h7-8H,1-6H2,(H,14,16)(H3,12,13,18)/t7-,8-/m0/s1
InChIKeyXFCOMCMVFZBBEP-YUMQZZPRSA-N
MW270.36 g/mol
LogP-0.91
Rot. Bonds4

About 3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propylthiourea

3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propylthiourea (PubChem CID 58843266) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propylthiourea.

Molecular Properties

Compound Name3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propylthiourea
PubChem CID58843266
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propylthiourea
SMILESNC(=S)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O
InChIInChI=1S/C11H18N4O2S/c12-11(18)13-5-1-3-7-10(17)15-6-2-4-8(15)9(16)14-7/h7-8H,1-6H2,(H,14,16)(H3,12,13,18)/t7-,8-/m0/s1
InChIKeyXFCOMCMVFZBBEP-YUMQZZPRSA-N
XLogP-0.91
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-2,5,8,11,14,20,23,26,29,32-decaoxo-6,9,24,27,30-pentakis[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-12-yl]propyl]carbamate
CID 44542738
3-(2-methylsulfinylethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 163049501
(3S,6S,9S,12S)-3-(7-chloro-6-oxoheptyl)-6,9-dimethyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 71717885
benzyl N-[3-[(3R,6S,9S,12S,18R,21S,24S,27S)-3,18-dibenzyl-6,21-bis(2-methylpropyl)-2,5,8,11,17,20,23,26-octaoxo-24-[3-(phenylmethoxycarbonylamino)propyl]-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontan-9-yl]propyl]carbamate
CID 15699501
bis[[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl] (E)-but-2-enedioate
CID 122482361
6,9,21,24-tetramethyl-3,18-bis(oct-7-enyl)-1,4,7,10,16,19,22,25-octazatricyclo[25.3.0.012,16]triacontane-2,5,8,11,17,20,23,26-octone
CID 3082707
(3R,6R,9S,12R)-6,9-dimethyl-3-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 23350327
N-[4-[(3S,6S,9S,15S,21S,24S,27S,33S)-3,9,21,27-tetrakis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,20,23,26,29,32-decaoxo-24-[4-(pent-4-ynoylamino)butyl]-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-6-yl]butyl]pent-4-ynamide
CID 53310149
9,27-bis(3-aminopropyl)-3,21-bis(hydroxymethyl)-6,24-bis(2-methylpropyl)-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 53463744
3-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 146681249
3-[(3S,6S,9S,12R,15R,18S,21S,24S,27S)-9-(4-aminobutyl)-6,24-bis[(2S)-butan-2-yl]-3-[3-(carbamoylamino)propyl]-18-[(1R)-1-hydroxyethyl]-12-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-21-propan-2-yl-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-15-yl]propanamide
CID 21458225
N-[4-[(3S,6S,9S,12R)-3-benzyl-6-ethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]acetamide
CID 46915156

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propylthiourea?
The IUPAC name of 3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propylthiourea (CID 58843266) is 3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propylthiourea.
What is the SMILES notation for 3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propylthiourea?
The canonical SMILES for 3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propylthiourea is NC(=S)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O.
What is the InChIKey of 3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propylthiourea?
The InChIKey is XFCOMCMVFZBBEP-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H18N4O2S/c12-11(18)13-5-1-3-7-10(17)15-6-2-4-8(15)9(16)14-7/h7-8H,1-6H2,(H,14,16)(H3,12,13,18)/t7-,8-/m0/s1.
What are the key properties of 3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propylthiourea?
3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propylthiourea has a molecular weight of 270.36 g/mol, XLogP of -0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]propylthiourea is sourced from PubChem (CID 58843266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).