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

C16H20N4O4S — CID 7977385

IUPAC1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C16H20N4O4S/c1-2-17-16(25)19-18-15(22)10-7-14(21)20(9-10)11-3-4-12-13(8-11)24-6-5-23-12/h3-4,8,10H,2,5-7,9H2,1H3,(H,18,22)(H2,17,19,25)/t10-/m0/s1
InChIKeyLQZBOLCPIMHMHE-JTQLQIEISA-N
MW364.43 g/mol
LogP0.33
Rot. Bonds3

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

1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-ethylthiourea (PubChem CID 7977385) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-ethylthiourea
PubChem CID7977385
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C16H20N4O4S/c1-2-17-16(25)19-18-15(22)10-7-14(21)20(9-10)11-3-4-12-13(8-11)24-6-5-23-12/h3-4,8,10H,2,5-7,9H2,1H3,(H,18,22)(H2,17,19,25)/t10-/m0/s1
InChIKeyLQZBOLCPIMHMHE-JTQLQIEISA-N
XLogP0.33
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9477452
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
N-(2-amino-2-ethylbutyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 119640860
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
CID 9405761
N-(2-aminoethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119383010
(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
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-[2-(2-methylphenoxy)acetyl]-5-oxopyrrolidine-3-carbohydrazide
CID 41135075
methyl (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylate
CID 94077453
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[(2,4,5-trimethoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 27843502
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-methoxyethylamino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 39313018
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N'-(thiophene-2-carbonyl)pyrrolidine-3-carbohydrazide
CID 4790872

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-ethylthiourea?
The IUPAC name of 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-ethylthiourea (CID 7977385) is 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-ethylthiourea.
What is the SMILES notation for 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-ethylthiourea?
The canonical SMILES for 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-ethylthiourea is CCNC(=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-ethylthiourea?
The InChIKey is LQZBOLCPIMHMHE-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-2-17-16(25)19-18-15(22)10-7-14(21)20(9-10)11-3-4-12-13(8-11)24-6-5-23-12/h3-4,8,10H,2,5-7,9H2,1H3,(H,18,22)(H2,17,19,25)/t10-/m0/s1.
What are the key properties of 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-ethylthiourea?
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-ethylthiourea has a molecular weight of 364.43 g/mol, XLogP of 0.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 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-ethylthiourea is sourced from PubChem (CID 7977385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).