1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea

C18H19ClFN3O3S — CID 8768139

IUPAC1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea
SMILESCCOc1ccc(O[C@H](C)C(=O)NNC(=S)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C18H19ClFN3O3S/c1-3-25-13-5-7-14(8-6-13)26-11(2)17(24)22-23-18(27)21-12-4-9-16(20)15(19)10-12/h4-11H,3H2,1-2H3,(H,22,24)(H2,21,23,27)/t11-/m1/s1
InChIKeyKMZYJUUQRJPEDD-LLVKDONJSA-N
MW411.89 g/mol
LogP3.66
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea

1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea (PubChem CID 8768139) has the molecular formula C18H19ClFN3O3S and a molecular weight of 411.89 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea
PubChem CID8768139
Molecular FormulaC18H19ClFN3O3S
Molecular Weight411.89 g/mol
Exact Mass411.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea
SMILESCCOc1ccc(O[C@H](C)C(=O)NNC(=S)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C18H19ClFN3O3S/c1-3-25-13-5-7-14(8-6-13)26-11(2)17(24)22-23-18(27)21-12-4-9-16(20)15(19)10-12/h4-11H,3H2,1-2H3,(H,22,24)(H2,21,23,27)/t11-/m1/s1
InChIKeyKMZYJUUQRJPEDD-LLVKDONJSA-N
XLogP3.66
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.66
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

1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 8679739
N-(3-chloro-4-fluorophenyl)-2-(4-ethylphenoxy)propanamide
CID 4953359
1-[[(2S)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-nitrophenyl)thiourea
CID 8679781
2-(4-acetamidophenoxy)-N-(3-chloro-4-fluorophenyl)propanamide
CID 24511691
5-chloro-N'-[(2S)-2-(4-ethoxyphenoxy)propanoyl]-2-fluorobenzohydrazide
CID 9088683
(2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-difluorophenoxy)propanamide
CID 8578068
1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
CID 8635561
2-(4-ethoxyphenoxy)-N-(3-fluoro-4-methylphenyl)propanamide
CID 24511595
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-propylthiourea
CID 8768164
1-[2-(3,4-dichlorophenoxy)propanoylamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 2957216
N-(3-chloro-4-fluorophenyl)-2-(4-ethoxyanilino)acetamide
CID 54811423
1-(3-chloro-4-fluorophenyl)-3-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]thiourea
CID 21008720

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea (CID 8768139) is 1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea is CCOc1ccc(O[C@H](C)C(=O)NNC(=S)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea?
The InChIKey is KMZYJUUQRJPEDD-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19ClFN3O3S/c1-3-25-13-5-7-14(8-6-13)26-11(2)17(24)22-23-18(27)21-12-4-9-16(20)15(19)10-12/h4-11H,3H2,1-2H3,(H,22,24)(H2,21,23,27)/t11-/m1/s1.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea has a molecular weight of 411.89 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea is sourced from PubChem (CID 8768139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).