1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea

C19H24N4O3S — CID 7977710

IUPAC1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea
SMILESO=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C19H24N4O3S/c24-16(21-22-19(27)20-12-13-6-2-1-3-7-13)10-11-23-17(25)14-8-4-5-9-15(14)18(23)26/h1-3,6-7,14-15H,4-5,8-12H2,(H,21,24)(H2,20,22,27)/t14-,15-/m1/s1
InChIKeyLQYRCHDWYLFIPZ-HUUCEWRRSA-N
MW388.49 g/mol
LogP1.25
Rot. Bonds5

About 1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea

1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea (PubChem CID 7977710) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is 1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea.

Molecular Properties

Compound Name1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea
PubChem CID7977710
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea
SMILESO=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C19H24N4O3S/c24-16(21-22-19(27)20-12-13-6-2-1-3-7-13)10-11-23-17(25)14-8-4-5-9-15(14)18(23)26/h1-3,6-7,14-15H,4-5,8-12H2,(H,21,24)(H2,20,22,27)/t14-,15-/m1/s1
InChIKeyLQYRCHDWYLFIPZ-HUUCEWRRSA-N
XLogP1.25
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea with MolForge

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Related Compounds

1-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-(2-fluorophenyl)thiourea
CID 9468653
[2-(benzylamino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635456
1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-propan-2-ylthiourea
CID 7977975
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(3-phenoxyphenyl)methyl]propanamide
CID 55688806
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 46461564
N-[[4-(dimethylamino)phenyl]methyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 51207782
[3-(benzylcarbamoyl)naphthalen-2-yl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 51515702
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-phenylpropyl]propanamide
CID 8912251
1-[3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946046
[(1R)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-1-phenylethyl]-dimethylazanium
CID 8918866
N'-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 9075646
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(1-phenylcyclopentyl)methyl]propanamide
CID 24597399

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea?
The IUPAC name of 1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea (CID 7977710) is 1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea.
What is the SMILES notation for 1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea?
The canonical SMILES for 1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea is O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)NNC(=S)NCc1ccccc1.
What is the InChIKey of 1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea?
The InChIKey is LQYRCHDWYLFIPZ-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H24N4O3S/c24-16(21-22-19(27)20-12-13-6-2-1-3-7-13)10-11-23-17(25)14-8-4-5-9-15(14)18(23)26/h1-3,6-7,14-15H,4-5,8-12H2,(H,21,24)(H2,20,22,27)/t14-,15-/m1/s1.
What are the key properties of 1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea?
1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea has a molecular weight of 388.49 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea is sourced from PubChem (CID 7977710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).