1-[[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea

C18H17ClFN3O4S — CID 27526133

IUPAC1-[[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
SMILESC[C@H](Oc1ccc(F)cc1Cl)C(=O)NNC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17ClFN3O4S/c1-10(27-14-4-2-11(20)8-13(14)19)17(24)22-23-18(28)21-12-3-5-15-16(9-12)26-7-6-25-15/h2-5,8-10H,6-7H2,1H3,(H,22,24)(H2,21,23,28)/t10-/m0/s1
InChIKeySZPODJFVLIAZEF-JTQLQIEISA-N
MW425.87 g/mol
LogP3.04
Rot. Bonds4

About 1-[[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea

1-[[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea (PubChem CID 27526133) has the molecular formula C18H17ClFN3O4S and a molecular weight of 425.87 g/mol. Its IUPAC name is 1-[[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
PubChem CID27526133
Molecular FormulaC18H17ClFN3O4S
Molecular Weight425.87 g/mol
Exact Mass425.06
IUPAC Name1-[[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
SMILESC[C@H](Oc1ccc(F)cc1Cl)C(=O)NNC(=S)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17ClFN3O4S/c1-10(27-14-4-2-11(20)8-13(14)19)17(24)22-23-18(28)21-12-3-5-15-16(9-12)26-7-6-25-15/h2-5,8-10H,6-7H2,1H3,(H,22,24)(H2,21,23,28)/t10-/m0/s1
InChIKeySZPODJFVLIAZEF-JTQLQIEISA-N
XLogP3.04
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 53.04
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'}

Analyze 1-[[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(2-chloro-4-fluorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 7610324
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenoxy)propanamide
CID 7894309
(2S)-2-(2,5-dichlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 40793024
1-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-(3,4-dimethoxyphenyl)thiourea
CID 2209428
1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 17375539
1-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 8770344
(2S)-N-(2-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 7775065
1-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 27525747
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]oxybenzamide
CID 17433977
2-(2,4-dichlorophenoxy)-N'-(4-fluorophenyl)propanehydrazide
CID 118727201
2-(2,4-dichlorophenoxy)-N-(2,3-dihydro-1-benzofuran-5-yl)propanamide
CID 42951852
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(propanoylamino)thiourea
CID 17375583

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The IUPAC name of 1-[[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea (CID 27526133) is 1-[[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea.
What is the SMILES notation for 1-[[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The canonical SMILES for 1-[[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea is C[C@H](Oc1ccc(F)cc1Cl)C(=O)NNC(=S)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
The InChIKey is SZPODJFVLIAZEF-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17ClFN3O4S/c1-10(27-14-4-2-11(20)8-13(14)19)17(24)22-23-18(28)21-12-3-5-15-16(9-12)26-7-6-25-15/h2-5,8-10H,6-7H2,1H3,(H,22,24)(H2,21,23,28)/t10-/m0/s1.
What are the key properties of 1-[[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea?
1-[[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea has a molecular weight of 425.87 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea is sourced from PubChem (CID 27526133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).