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

C17H22N4O4S — CID 7977911

IUPAC1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H22N4O4S/c1-10(2)18-17(26)20-19-16(23)11-7-15(22)21(9-11)12-3-4-13-14(8-12)25-6-5-24-13/h3-4,8,10-11H,5-7,9H2,1-2H3,(H,19,23)(H2,18,20,26)/t11-/m0/s1
InChIKeyQTYAVDZCGHYPKQ-NSHDSACASA-N
MW378.45 g/mol
LogP0.71
Rot. Bonds3

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

1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-propan-2-ylthiourea (PubChem CID 7977911) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-propan-2-ylthiourea
PubChem CID7977911
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNC(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C17H22N4O4S/c1-10(2)18-17(26)20-19-16(23)11-7-15(22)21(9-11)12-3-4-13-14(8-12)25-6-5-24-13/h3-4,8,10-11H,5-7,9H2,1-2H3,(H,19,23)(H2,18,20,26)/t11-/m0/s1
InChIKeyQTYAVDZCGHYPKQ-NSHDSACASA-N
XLogP0.71
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.71
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-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9477452
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-ethylthiourea
CID 7977385
(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
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 42654312
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 7962751
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
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-4-methyl-1-oxo-1-piperidin-1-ylpentan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 40893129
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,5-dimethylfuran-3-carbonyl)-5-oxopyrrolidine-3-carbohydrazide
CID 9405761
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(1-pyridin-4-ylethyl)pyrrolidine-3-carboxamide
CID 18160481
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 18206709
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-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-5-oxopyrrolidine-3-carboxamide
CID 7858734

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-propan-2-ylthiourea?
The IUPAC name of 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-propan-2-ylthiourea (CID 7977911) is 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-propan-2-ylthiourea is CC(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-propan-2-ylthiourea?
The InChIKey is QTYAVDZCGHYPKQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-10(2)18-17(26)20-19-16(23)11-7-15(22)21(9-11)12-3-4-13-14(8-12)25-6-5-24-13/h3-4,8,10-11H,5-7,9H2,1-2H3,(H,19,23)(H2,18,20,26)/t11-/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-propan-2-ylthiourea?
1-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]amino]-3-propan-2-ylthiourea has a molecular weight of 378.45 g/mol, XLogP of 0.71, 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-propan-2-ylthiourea is sourced from PubChem (CID 7977911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).