1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C17H24N4O2S — CID 8659450

IUPAC1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESO=C(CN1CCCc2ccccc21)NNC(=S)NC[C@H]1CCCO1
InChIInChI=1S/C17H24N4O2S/c22-16(19-20-17(24)18-11-14-7-4-10-23-14)12-21-9-3-6-13-5-1-2-8-15(13)21/h1-2,5,8,14H,3-4,6-7,9-12H2,(H,19,22)(H2,18,20,24)/t14-/m1/s1
InChIKeyVCFXEKFRDMNRKN-CQSZACIVSA-N
MW348.47 g/mol
LogP1.11
Rot. Bonds4

About 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 8659450) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID8659450
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESO=C(CN1CCCc2ccccc21)NNC(=S)NC[C@H]1CCCO1
InChIInChI=1S/C17H24N4O2S/c22-16(19-20-17(24)18-11-14-7-4-10-23-14)12-21-9-3-6-13-5-1-2-8-15(13)21/h1-2,5,8,14H,3-4,6-7,9-12H2,(H,19,22)(H2,18,20,24)/t14-/m1/s1
InChIKeyVCFXEKFRDMNRKN-CQSZACIVSA-N
XLogP1.11
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-methylthiourea
CID 8659375
N-(oxolan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 47191359
1-[[(2R)-oxolan-2-yl]methyl]-3-[(2-phenylacetyl)amino]thiourea
CID 27038823
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(oxolan-2-ylmethyl)propanamide
CID 108943685
1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8659444
3-[[2-(2,3-dihydroindol-1-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54810727
1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
CID 8659384
2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 46276063
1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiourea
CID 8659432
1-cyclopropyl-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]pyrrolidine-2-carbohydrazide
CID 102563376
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 18166181
1-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]-3-phenylurea
CID 51455340

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 8659450) is 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is O=C(CN1CCCc2ccccc21)NNC(=S)NC[C@H]1CCCO1.
What is the InChIKey of 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is VCFXEKFRDMNRKN-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N4O2S/c22-16(19-20-17(24)18-11-14-7-4-10-23-14)12-21-9-3-6-13-5-1-2-8-15(13)21/h1-2,5,8,14H,3-4,6-7,9-12H2,(H,19,22)(H2,18,20,24)/t14-/m1/s1.
What are the key properties of 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 348.47 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8659450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).