1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea

C17H18ClFN2O2S — CID 9283837

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(OC)c([C@H](C)NC(=S)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C17H18ClFN2O2S/c1-10(13-9-12(22-2)5-7-16(13)23-3)20-17(24)21-11-4-6-15(19)14(18)8-11/h4-10H,1-3H3,(H2,20,21,24)/t10-/m0/s1
InChIKeyYJGAAFAPZGSCPK-JTQLQIEISA-N
MW368.86 g/mol
LogP4.54
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea (PubChem CID 9283837) has the molecular formula C17H18ClFN2O2S and a molecular weight of 368.86 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea
PubChem CID9283837
Molecular FormulaC17H18ClFN2O2S
Molecular Weight368.86 g/mol
Exact Mass368.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea
SMILESCOc1ccc(OC)c([C@H](C)NC(=S)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C17H18ClFN2O2S/c1-10(13-9-12(22-2)5-7-16(13)23-3)20-17(24)21-11-4-6-15(19)14(18)8-11/h4-10H,1-3H3,(H2,20,21,24)/t10-/m0/s1
InChIKeyYJGAAFAPZGSCPK-JTQLQIEISA-N
XLogP4.54
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 54.54
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-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 42645364
1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 972689
1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2210844
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
2-(3-chloro-4-fluorophenoxy)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 9229558
1-(3-chloro-4-fluorophenyl)-3-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751450
N-[(3-chloro-4-fluorophenyl)methyl]-1-(2,5-dimethoxyphenyl)ethanamine
CID 119165246
1-[(1R)-1-(2-chlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 8629064
2-(4-chloro-2-fluorophenyl)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 133230731
1-(4-chlorophenyl)-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19675632
1-[(1R)-1-(3,4-difluorophenyl)ethyl]-3-(4-methoxyphenyl)thiourea
CID 8656099

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea (CID 9283837) is 1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea is COc1ccc(OC)c([C@H](C)NC(=S)Nc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea?
The InChIKey is YJGAAFAPZGSCPK-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18ClFN2O2S/c1-10(13-9-12(22-2)5-7-16(13)23-3)20-17(24)21-11-4-6-15(19)14(18)8-11/h4-10H,1-3H3,(H2,20,21,24)/t10-/m0/s1.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea has a molecular weight of 368.86 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 9283837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).