1-[4-(morpholine-4-carbonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C17H23N3O3S — CID 51392293

IUPAC1-[4-(morpholine-4-carbonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESO=C(c1ccc(NC(=S)NC[C@@H]2CCCO2)cc1)N1CCOCC1
InChIInChI=1S/C17H23N3O3S/c21-16(20-7-10-22-11-8-20)13-3-5-14(6-4-13)19-17(24)18-12-15-2-1-9-23-15/h3-6,15H,1-2,7-12H2,(H2,18,19,24)/t15-/m0/s1
InChIKeyMQMLQADTQBVSMF-HNNXBMFYSA-N
MW349.46 g/mol
LogP1.62
Rot. Bonds4

About 1-[4-(morpholine-4-carbonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[4-(morpholine-4-carbonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 51392293) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 1-[4-(morpholine-4-carbonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-(morpholine-4-carbonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID51392293
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name1-[4-(morpholine-4-carbonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESO=C(c1ccc(NC(=S)NC[C@@H]2CCCO2)cc1)N1CCOCC1
InChIInChI=1S/C17H23N3O3S/c21-16(20-7-10-22-11-8-20)13-3-5-14(6-4-13)19-17(24)18-12-15-2-1-9-23-15/h3-6,15H,1-2,7-12H2,(H2,18,19,24)/t15-/m0/s1
InChIKeyMQMLQADTQBVSMF-HNNXBMFYSA-N
XLogP1.62
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea
CID 17283707
1-(oxolan-2-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 2957058
1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 841681
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 2955102
N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-phenylacetamide
CID 17194989
4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42427582
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8619202
1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2913013
1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 133179125
4-[[[(2R)-oxolan-2-yl]methylcarbamothioylamino]methyl]benzoic acid
CID 970287
4-[(oxolan-2-ylmethylcarbamothioylamino)methyl]benzoic acid
CID 2955391

Frequently Asked Questions

What is the IUPAC name of 1-[4-(morpholine-4-carbonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[4-(morpholine-4-carbonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 51392293) is 1-[4-(morpholine-4-carbonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[4-(morpholine-4-carbonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[4-(morpholine-4-carbonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is O=C(c1ccc(NC(=S)NC[C@@H]2CCCO2)cc1)N1CCOCC1.
What is the InChIKey of 1-[4-(morpholine-4-carbonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is MQMLQADTQBVSMF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c21-16(20-7-10-22-11-8-20)13-3-5-14(6-4-13)19-17(24)18-12-15-2-1-9-23-15/h3-6,15H,1-2,7-12H2,(H2,18,19,24)/t15-/m0/s1.
What are the key properties of 1-[4-(morpholine-4-carbonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[4-(morpholine-4-carbonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 349.46 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(morpholine-4-carbonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 51392293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).