1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

C18H24N4O5S — CID 9477452

IUPAC1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C18H24N4O5S/c1-11(10-25-2)19-18(28)21-20-17(24)12-7-16(23)22(9-12)13-3-4-14-15(8-13)27-6-5-26-14/h3-4,8,11-12H,5-7,9-10H2,1-2H3,(H,20,24)(H2,19,21,28)/t11-,12+/m1/s1
InChIKeyISDWCBHDDGRODU-NEPJUHHUSA-N
MW408.48 g/mol
LogP0.34
Rot. Bonds5

About 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (PubChem CID 9477452) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
PubChem CID9477452
Molecular FormulaC18H24N4O5S
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC Name1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C18H24N4O5S/c1-11(10-25-2)19-18(28)21-20-17(24)12-7-16(23)22(9-12)13-3-4-14-15(8-13)27-6-5-26-14/h3-4,8,11-12H,5-7,9-10H2,1-2H3,(H,20,24)(H2,19,21,28)/t11-,12+/m1/s1
InChIKeyISDWCBHDDGRODU-NEPJUHHUSA-N
XLogP0.34
TPSA101.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-propan-2-ylthiourea
CID 7977911
1-[[(3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9477496
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-ethylthiourea
CID 7977385
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 42654312
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-1-(2-methoxyethylamino)-3-methyl-1-oxobutan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 92508290
1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9477506
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-3-carboxamide
CID 27742702
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]pyrrolidine-3-carboxamide
CID 128940381
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[1-(1-hydroxypropan-2-ylamino)-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 4837446
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 39313018

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (CID 9477452) is 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is COC[C@@H](C)NC(=S)NNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The InChIKey is ISDWCBHDDGRODU-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-11(10-25-2)19-18(28)21-20-17(24)12-7-16(23)22(9-12)13-3-4-14-15(8-13)27-6-5-26-14/h3-4,8,11-12H,5-7,9-10H2,1-2H3,(H,20,24)(H2,19,21,28)/t11-,12+/m1/s1.
What are the key properties of 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea has a molecular weight of 408.48 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9477452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).