1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C17H25N3O3S — CID 8767532

IUPAC1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1cccc(O[C@@H](C)C(=O)NNC(=S)NC[C@H]2CCCO2)c1C
InChIInChI=1S/C17H25N3O3S/c1-11-6-4-8-15(12(11)2)23-13(3)16(21)19-20-17(24)18-10-14-7-5-9-22-14/h4,6,8,13-14H,5,7,9-10H2,1-3H3,(H,19,21)(H2,18,20,24)/t13-,14+/m0/s1
InChIKeyIGBOLLLCBZGMKR-UONOGXRCSA-N
MW351.47 g/mol
LogP1.75
Rot. Bonds5

About 1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 8767532) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is 1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID8767532
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCc1cccc(O[C@@H](C)C(=O)NNC(=S)NC[C@H]2CCCO2)c1C
InChIInChI=1S/C17H25N3O3S/c1-11-6-4-8-15(12(11)2)23-13(3)16(21)19-20-17(24)18-10-14-7-5-9-22-14/h4,6,8,13-14H,5,7,9-10H2,1-3H3,(H,19,21)(H2,18,20,24)/t13-,14+/m0/s1
InChIKeyIGBOLLLCBZGMKR-UONOGXRCSA-N
XLogP1.75
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 51.75
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-(2,3-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 28984853
1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 2204781
1-[[(2R)-oxolan-2-yl]methyl]-3-[[(2S)-2-[4-(2-phenylpropan-2-yl)phenoxy]propanoyl]amino]thiourea
CID 42561445
(2S)-2-(2,3-dimethylphenoxy)-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 92676912
1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 2209009
(2S)-2-(2,3-dichlorophenoxy)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 42561363
2-(2,3-dichlorophenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 17249245
1-[[(2S)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8769566
1-(2,3-dimethylphenyl)-3-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]thiourea
CID 8659316
methyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate
CID 9094330
2-(2,3-dimethylphenoxy)-N-(oxolan-2-ylmethyl)propan-1-amine
CID 62573039
(2R)-2-(4-chloro-2-methylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 725864

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 8767532) is 1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is Cc1cccc(O[C@@H](C)C(=O)NNC(=S)NC[C@H]2CCCO2)c1C.
What is the InChIKey of 1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is IGBOLLLCBZGMKR-UONOGXRCSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-11-6-4-8-15(12(11)2)23-13(3)16(21)19-20-17(24)18-10-14-7-5-9-22-14/h4,6,8,13-14H,5,7,9-10H2,1-3H3,(H,19,21)(H2,18,20,24)/t13-,14+/m0/s1.
What are the key properties of 1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 351.47 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 8767532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).