1-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-(2-fluorophenyl)thiourea

C18H21FN4O3S — CID 9468653

IUPAC1-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-(2-fluorophenyl)thiourea
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)NNC(=S)Nc1ccccc1F
InChIInChI=1S/C18H21FN4O3S/c19-13-7-3-4-8-14(13)20-18(27)22-21-15(24)9-10-23-16(25)11-5-1-2-6-12(11)17(23)26/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,21,24)(H2,20,22,27)/t11-,12-/m0/s1
InChIKeyDLAFDJNLAAFSFN-RYUDHWBXSA-N
MW392.46 g/mol
LogP1.71
Rot. Bonds4

About 1-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-(2-fluorophenyl)thiourea

1-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-(2-fluorophenyl)thiourea (PubChem CID 9468653) has the molecular formula C18H21FN4O3S and a molecular weight of 392.46 g/mol. Its IUPAC name is 1-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-(2-fluorophenyl)thiourea
PubChem CID9468653
Molecular FormulaC18H21FN4O3S
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC Name1-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-(2-fluorophenyl)thiourea
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)NNC(=S)Nc1ccccc1F
InChIInChI=1S/C18H21FN4O3S/c19-13-7-3-4-8-14(13)20-18(27)22-21-15(24)9-10-23-16(25)11-5-1-2-6-12(11)17(23)26/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,21,24)(H2,20,22,27)/t11-,12-/m0/s1
InChIKeyDLAFDJNLAAFSFN-RYUDHWBXSA-N
XLogP1.71
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.71
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'}

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Related Compounds

1-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propanoylamino]-3-(2-fluorophenyl)thiourea
CID 9278319
[2-(2-fluoroanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635529
1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-benzylthiourea
CID 7977710
1-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-propan-2-ylthiourea
CID 7977975
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2678790
2-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide
CID 2681212
2-[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 43015781
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-pyrrolidin-1-ylphenyl)propanamide
CID 2714752
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(difluoromethoxy)phenyl]propanamide
CID 2710467
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[2-(trifluoromethoxy)phenyl]propanamide
CID 17415232
N-(3-acetamido-4-fluorophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 46420998
1-(2-fluorophenyl)-3-[(4-morpholin-4-yl-4-oxobutanoyl)amino]thiourea
CID 9468842

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-(2-fluorophenyl)thiourea (CID 9468653) is 1-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-(2-fluorophenyl)thiourea is O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)NNC(=S)Nc1ccccc1F.
What is the InChIKey of 1-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-(2-fluorophenyl)thiourea?
The InChIKey is DLAFDJNLAAFSFN-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H21FN4O3S/c19-13-7-3-4-8-14(13)20-18(27)22-21-15(24)9-10-23-16(25)11-5-1-2-6-12(11)17(23)26/h3-4,7-8,11-12H,1-2,5-6,9-10H2,(H,21,24)(H2,20,22,27)/t11-,12-/m0/s1.
What are the key properties of 1-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-(2-fluorophenyl)thiourea?
1-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-(2-fluorophenyl)thiourea has a molecular weight of 392.46 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoylamino]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 9468653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).