1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C18H19F3N2O2S — CID 2210844

IUPAC1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCOc1ccc(OC)c([C@@H](C)NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H19F3N2O2S/c1-11(15-10-14(24-2)7-8-16(15)25-3)22-17(26)23-13-6-4-5-12(9-13)18(19,20)21/h4-11H,1-3H3,(H2,22,23,26)/t11-/m1/s1
InChIKeyRIVQEEFOLKYATR-LLVKDONJSA-N
MW384.42 g/mol
LogP4.77
Rot. Bonds5

About 1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2210844) has the molecular formula C18H19F3N2O2S and a molecular weight of 384.42 g/mol. Its IUPAC name is 1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2210844
Molecular FormulaC18H19F3N2O2S
Molecular Weight384.42 g/mol
Exact Mass384.11
IUPAC Name1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCOc1ccc(OC)c([C@@H](C)NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C18H19F3N2O2S/c1-11(15-10-14(24-2)7-8-16(15)25-3)22-17(26)23-13-6-4-5-12(9-13)18(19,20)21/h4-11H,1-3H3,(H2,22,23,26)/t11-/m1/s1
InChIKeyRIVQEEFOLKYATR-LLVKDONJSA-N
XLogP4.77
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.42
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 9283837
1-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100751248
1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17298996
1-[4-[(2R)-butan-2-yl]phenyl]-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 1297366
1-(4-butan-2-ylphenyl)-3-[1-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 2956234
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 8629064
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272702
1-(1-phenoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 133217068
1-(3-bromophenyl)-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
CID 55696724
1-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8619758

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2210844) is 1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea is COc1ccc(OC)c([C@@H](C)NC(=S)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is RIVQEEFOLKYATR-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19F3N2O2S/c1-11(15-10-14(24-2)7-8-16(15)25-3)22-17(26)23-13-6-4-5-12(9-13)18(19,20)21/h4-11H,1-3H3,(H2,22,23,26)/t11-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 384.42 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2210844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).