1-(2-ethylphenyl)-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]thiourea

C18H21FN2OS — CID 8562629

IUPAC1-(2-ethylphenyl)-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]thiourea
SMILESCCc1ccccc1NC(=S)N[C@@H](C)c1ccc(OC)c(F)c1
InChIInChI=1S/C18H21FN2OS/c1-4-13-7-5-6-8-16(13)21-18(23)20-12(2)14-9-10-17(22-3)15(19)11-14/h5-12H,4H2,1-3H3,(H2,20,21,23)/t12-/m0/s1
InChIKeyLLAHDEWOPPEUAE-LBPRGKRZSA-N
MW332.44 g/mol
LogP4.44
Rot. Bonds5

About 1-(2-ethylphenyl)-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]thiourea

1-(2-ethylphenyl)-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]thiourea (PubChem CID 8562629) has the molecular formula C18H21FN2OS and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2-ethylphenyl)-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]thiourea
PubChem CID8562629
Molecular FormulaC18H21FN2OS
Molecular Weight332.44 g/mol
Exact Mass332.14
IUPAC Name1-(2-ethylphenyl)-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]thiourea
SMILESCCc1ccccc1NC(=S)N[C@@H](C)c1ccc(OC)c(F)c1
InChIInChI=1S/C18H21FN2OS/c1-4-13-7-5-6-8-16(13)21-18(23)20-12(2)14-9-10-17(22-3)15(19)11-14/h5-12H,4H2,1-3H3,(H2,20,21,23)/t12-/m0/s1
InChIKeyLLAHDEWOPPEUAE-LBPRGKRZSA-N
XLogP4.44
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-propylaniline
CID 43687355
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-fluorophenyl)propanamide
CID 46828547
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2,2-diphenylacetamide
CID 9051417
1-(2,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 2957474
2-(2-ethoxyphenoxy)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
CID 9051491
2-(2-ethoxyphenoxy)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
CID 46828544
1-[1-(4-ethylphenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 19675054
1-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-(2-methoxyphenyl)urea
CID 27869518
3-(2-chlorophenyl)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]propanamide
CID 46674104
1-(2-ethoxyphenyl)-3-[(1R)-1-(4-fluorophenyl)ethyl]thiourea
CID 92512967
1-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(2-methylphenyl)thiourea
CID 7775056
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1-phenylpropan-1-amine
CID 43724000

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(2-ethylphenyl)-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]thiourea (CID 8562629) is 1-(2-ethylphenyl)-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(2-ethylphenyl)-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(2-ethylphenyl)-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]thiourea is CCc1ccccc1NC(=S)N[C@@H](C)c1ccc(OC)c(F)c1.
What is the InChIKey of 1-(2-ethylphenyl)-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]thiourea?
The InChIKey is LLAHDEWOPPEUAE-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21FN2OS/c1-4-13-7-5-6-8-16(13)21-18(23)20-12(2)14-9-10-17(22-3)15(19)11-14/h5-12H,4H2,1-3H3,(H2,20,21,23)/t12-/m0/s1.
What are the key properties of 1-(2-ethylphenyl)-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]thiourea?
1-(2-ethylphenyl)-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]thiourea has a molecular weight of 332.44 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-3-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 8562629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).