1-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-(3,4-dimethoxyphenyl)thiourea

C18H19F2N3O4S — CID 2209428

IUPAC1-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)[C@H](C)Oc2ccc(F)cc2F)cc1OC
InChIInChI=1S/C18H19F2N3O4S/c1-10(27-14-6-4-11(19)8-13(14)20)17(24)22-23-18(28)21-12-5-7-15(25-2)16(9-12)26-3/h4-10H,1-3H3,(H,22,24)(H2,21,23,28)/t10-/m0/s1
InChIKeyYBJFGWWSWBKWOD-JTQLQIEISA-N
MW411.43 g/mol
LogP2.77
Rot. Bonds6

About 1-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-(3,4-dimethoxyphenyl)thiourea

1-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-(3,4-dimethoxyphenyl)thiourea (PubChem CID 2209428) has the molecular formula C18H19F2N3O4S and a molecular weight of 411.43 g/mol. Its IUPAC name is 1-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-(3,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-(3,4-dimethoxyphenyl)thiourea
PubChem CID2209428
Molecular FormulaC18H19F2N3O4S
Molecular Weight411.43 g/mol
Exact Mass411.11
IUPAC Name1-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)[C@H](C)Oc2ccc(F)cc2F)cc1OC
InChIInChI=1S/C18H19F2N3O4S/c1-10(27-14-6-4-11(19)8-13(14)20)17(24)22-23-18(28)21-12-5-7-15(25-2)16(9-12)26-3/h4-10H,1-3H3,(H,22,24)(H2,21,23,28)/t10-/m0/s1
InChIKeyYBJFGWWSWBKWOD-JTQLQIEISA-N
XLogP2.77
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 52.77
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

1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-ethylthiourea
CID 40633643
1-[2-(3,4-dichlorophenoxy)propanoylamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 2957216
1-(3,4-dimethoxyphenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea
CID 25238488
(2S)-2-(2-bromo-4-fluorophenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 8728755
1-[2-(2,4-difluorophenoxy)propanoylamino]-3-prop-2-enylthiourea
CID 17373407
N-(3,4-dimethoxyphenyl)-2-(3-fluorophenoxy)propanamide
CID 51233943
1-[[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 27526133
1-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 8770344
2-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]benzamide
CID 42561609
methyl (2R)-2-(2,4-difluorophenoxy)propanoate
CID 40645997
methyl 2-(2,4-difluorophenoxy)propanoate
CID 4507460
N-(2,4-difluorophenyl)-2-(2-methoxyphenoxy)propanamide
CID 53286451

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-(3,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-(3,4-dimethoxyphenyl)thiourea (CID 2209428) is 1-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-(3,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-(3,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-(3,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)NNC(=O)[C@H](C)Oc2ccc(F)cc2F)cc1OC.
What is the InChIKey of 1-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-(3,4-dimethoxyphenyl)thiourea?
The InChIKey is YBJFGWWSWBKWOD-JTQLQIEISA-N. The full InChI is InChI=1S/C18H19F2N3O4S/c1-10(27-14-6-4-11(19)8-13(14)20)17(24)22-23-18(28)21-12-5-7-15(25-2)16(9-12)26-3/h4-10H,1-3H3,(H,22,24)(H2,21,23,28)/t10-/m0/s1.
What are the key properties of 1-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-(3,4-dimethoxyphenyl)thiourea?
1-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-(3,4-dimethoxyphenyl)thiourea has a molecular weight of 411.43 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-(3,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 2209428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).