1-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea

C18H19ClFN3O2S — CID 8770344

IUPAC1-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea
SMILESCc1cc(Cl)cc(C)c1O[C@@H](C)C(=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C18H19ClFN3O2S/c1-10-8-13(19)9-11(2)16(10)25-12(3)17(24)22-23-18(26)21-15-6-4-14(20)5-7-15/h4-9,12H,1-3H3,(H,22,24)(H2,21,23,26)/t12-/m0/s1
InChIKeyXRCDUJYFGMGHRH-LBPRGKRZSA-N
MW395.89 g/mol
LogP3.88
Rot. Bonds4

About 1-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea

1-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea (PubChem CID 8770344) has the molecular formula C18H19ClFN3O2S and a molecular weight of 395.89 g/mol. Its IUPAC name is 1-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea
PubChem CID8770344
Molecular FormulaC18H19ClFN3O2S
Molecular Weight395.89 g/mol
Exact Mass395.09
IUPAC Name1-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea
SMILESCc1cc(Cl)cc(C)c1O[C@@H](C)C(=O)NNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C18H19ClFN3O2S/c1-10-8-13(19)9-11(2)16(10)25-12(3)17(24)22-23-18(26)21-15-6-4-14(20)5-7-15/h4-9,12H,1-3H3,(H,22,24)(H2,21,23,26)/t12-/m0/s1
InChIKeyXRCDUJYFGMGHRH-LBPRGKRZSA-N
XLogP3.88
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
CID 8770339
1-[[2-(4-chloro-2,6-dimethylphenoxy)acetyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469661
1-(4-bromophenyl)-3-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]thiourea
CID 1295614
1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea
CID 78591356
1-[[(2R)-2-(4-bromophenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea
CID 9469334
1-[[(2S)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-(3,4-dimethoxyphenyl)thiourea
CID 2209428
methyl 4-[[[(2R)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]carbamothioylamino]butanoate
CID 9095187
1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea
CID 8768139
1-[[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]amino]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 27526133
N-[1-[2-[2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 17485573
1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
CID 8635561
[(2S)-1-[2-[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 34519988

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea (CID 8770344) is 1-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea is Cc1cc(Cl)cc(C)c1O[C@@H](C)C(=O)NNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea?
The InChIKey is XRCDUJYFGMGHRH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19ClFN3O2S/c1-10-8-13(19)9-11(2)16(10)25-12(3)17(24)22-23-18(26)21-15-6-4-14(20)5-7-15/h4-9,12H,1-3H3,(H,22,24)(H2,21,23,26)/t12-/m0/s1.
What are the key properties of 1-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea?
1-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea has a molecular weight of 395.89 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(4-chloro-2,6-dimethylphenoxy)propanoyl]amino]-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 8770344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).