1-[[(2R)-oxolan-2-yl]methyl]-3-[[(2S)-2-[4-(2-phenylpropan-2-yl)phenoxy]propanoyl]amino]thiourea

C24H31N3O3S — CID 42561445

IUPAC1-[[(2R)-oxolan-2-yl]methyl]-3-[[(2S)-2-[4-(2-phenylpropan-2-yl)phenoxy]propanoyl]amino]thiourea
SMILESC[C@H](Oc1ccc(C(C)(C)c2ccccc2)cc1)C(=O)NNC(=S)NC[C@H]1CCCO1
InChIInChI=1S/C24H31N3O3S/c1-17(22(28)26-27-23(31)25-16-21-10-7-15-29-21)30-20-13-11-19(12-14-20)24(2,3)18-8-5-4-6-9-18/h4-6,8-9,11-14,17,21H,7,10,15-16H2,1-3H3,(H,26,28)(H2,25,27,31)/t17-,21+/m0/s1
InChIKeyJUQDNUJHOYINOJ-LAUBAEHRSA-N
MW441.60 g/mol
LogP3.45
Rot. Bonds7

About 1-[[(2R)-oxolan-2-yl]methyl]-3-[[(2S)-2-[4-(2-phenylpropan-2-yl)phenoxy]propanoyl]amino]thiourea

1-[[(2R)-oxolan-2-yl]methyl]-3-[[(2S)-2-[4-(2-phenylpropan-2-yl)phenoxy]propanoyl]amino]thiourea (PubChem CID 42561445) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-[[(2R)-oxolan-2-yl]methyl]-3-[[(2S)-2-[4-(2-phenylpropan-2-yl)phenoxy]propanoyl]amino]thiourea.

Molecular Properties

Compound Name1-[[(2R)-oxolan-2-yl]methyl]-3-[[(2S)-2-[4-(2-phenylpropan-2-yl)phenoxy]propanoyl]amino]thiourea
PubChem CID42561445
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name1-[[(2R)-oxolan-2-yl]methyl]-3-[[(2S)-2-[4-(2-phenylpropan-2-yl)phenoxy]propanoyl]amino]thiourea
SMILESC[C@H](Oc1ccc(C(C)(C)c2ccccc2)cc1)C(=O)NNC(=S)NC[C@H]1CCCO1
InChIInChI=1S/C24H31N3O3S/c1-17(22(28)26-27-23(31)25-16-21-10-7-15-29-21)30-20-13-11-19(12-14-20)24(2,3)18-8-5-4-6-9-18/h4-6,8-9,11-14,17,21H,7,10,15-16H2,1-3H3,(H,26,28)(H2,25,27,31)/t17-,21+/m0/s1
InChIKeyJUQDNUJHOYINOJ-LAUBAEHRSA-N
XLogP3.45
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.45
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

(2R)-2-(4-tert-butylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 1301403
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CID 2209009
1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8767532
1-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8769566
1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 2204781
(2R)-2-(4-methylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 837819
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CID 925185
3-[2-(4-tert-butylphenoxy)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202386
1-[[(2R)-oxolan-2-yl]methyl]-3-[(2-phenylacetyl)amino]thiourea
CID 27038823
(2S)-2-(4-nitrophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 7354724
2-[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
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CID 19203851

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-oxolan-2-yl]methyl]-3-[[(2S)-2-[4-(2-phenylpropan-2-yl)phenoxy]propanoyl]amino]thiourea?
The IUPAC name of 1-[[(2R)-oxolan-2-yl]methyl]-3-[[(2S)-2-[4-(2-phenylpropan-2-yl)phenoxy]propanoyl]amino]thiourea (CID 42561445) is 1-[[(2R)-oxolan-2-yl]methyl]-3-[[(2S)-2-[4-(2-phenylpropan-2-yl)phenoxy]propanoyl]amino]thiourea.
What is the SMILES notation for 1-[[(2R)-oxolan-2-yl]methyl]-3-[[(2S)-2-[4-(2-phenylpropan-2-yl)phenoxy]propanoyl]amino]thiourea?
The canonical SMILES for 1-[[(2R)-oxolan-2-yl]methyl]-3-[[(2S)-2-[4-(2-phenylpropan-2-yl)phenoxy]propanoyl]amino]thiourea is C[C@H](Oc1ccc(C(C)(C)c2ccccc2)cc1)C(=O)NNC(=S)NC[C@H]1CCCO1.
What is the InChIKey of 1-[[(2R)-oxolan-2-yl]methyl]-3-[[(2S)-2-[4-(2-phenylpropan-2-yl)phenoxy]propanoyl]amino]thiourea?
The InChIKey is JUQDNUJHOYINOJ-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-17(22(28)26-27-23(31)25-16-21-10-7-15-29-21)30-20-13-11-19(12-14-20)24(2,3)18-8-5-4-6-9-18/h4-6,8-9,11-14,17,21H,7,10,15-16H2,1-3H3,(H,26,28)(H2,25,27,31)/t17-,21+/m0/s1.
What are the key properties of 1-[[(2R)-oxolan-2-yl]methyl]-3-[[(2S)-2-[4-(2-phenylpropan-2-yl)phenoxy]propanoyl]amino]thiourea?
1-[[(2R)-oxolan-2-yl]methyl]-3-[[(2S)-2-[4-(2-phenylpropan-2-yl)phenoxy]propanoyl]amino]thiourea has a molecular weight of 441.60 g/mol, XLogP of 3.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-oxolan-2-yl]methyl]-3-[[(2S)-2-[4-(2-phenylpropan-2-yl)phenoxy]propanoyl]amino]thiourea is sourced from PubChem (CID 42561445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).