1-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea

C19H20ClN3O4S — CID 27525747

IUPAC1-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
SMILESCC[C@@H](Oc1cccc(Cl)c1)C(=O)NNC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H20ClN3O4S/c1-2-15(27-14-5-3-4-12(20)10-14)18(24)22-23-19(28)21-13-6-7-16-17(11-13)26-9-8-25-16/h3-7,10-11,15H,2,8-9H2,1H3,(H,22,24)(H2,21,23,28)/t15-/m1/s1
InChIKeyHALJZAHYPCBLHR-OAHLLOKOSA-N
MW421.91 g/mol
LogP3.29
Rot. Bonds5

About 1-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea

1-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea (PubChem CID 27525747) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is 1-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
PubChem CID27525747
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Name1-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
SMILESCC[C@@H](Oc1cccc(Cl)c1)C(=O)NNC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H20ClN3O4S/c1-2-15(27-14-5-3-4-12(20)10-14)18(24)22-23-19(28)21-13-6-7-16-17(11-13)26-9-8-25-16/h3-7,10-11,15H,2,8-9H2,1H3,(H,22,24)(H2,21,23,28)/t15-/m1/s1
InChIKeyHALJZAHYPCBLHR-OAHLLOKOSA-N
XLogP3.29
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 53.29
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

(2R)-2-(4-chlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 40742408
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea
CID 17375583
N-(1,3-benzodioxol-5-yl)-2-phenoxybutanamide
CID 2932623
(2S)-2-(3-chlorophenoxy)-N-(3-methylphenyl)butanamide
CID 92671807
(2S)-N-(4-acetamidophenyl)-2-(3-chlorophenoxy)butanamide
CID 92681679
1-[[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 27526133
(2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 95329104
1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 17375539
4-[2-(3-chlorophenoxy)butanoylamino]benzoic acid
CID 43886456
(2R)-2-(3-chlorophenoxy)-N-(4-phenoxyphenyl)butanamide
CID 28576952
(2R)-2-(3-chlorophenoxy)-N-ethylbutanamide
CID 99131342
2-(3-chlorophenoxy)-N-[3-(methoxymethyl)phenyl]butanamide
CID 133239980

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The IUPAC name of 1-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea (CID 27525747) is 1-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea.
What is the SMILES notation for 1-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The canonical SMILES for 1-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea is CC[C@@H](Oc1cccc(Cl)c1)C(=O)NNC(=S)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The InChIKey is HALJZAHYPCBLHR-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-2-15(27-14-5-3-4-12(20)10-14)18(24)22-23-19(28)21-13-6-7-16-17(11-13)26-9-8-25-16/h3-7,10-11,15H,2,8-9H2,1H3,(H,22,24)(H2,21,23,28)/t15-/m1/s1.
What are the key properties of 1-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
1-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea has a molecular weight of 421.91 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea is sourced from PubChem (CID 27525747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).