1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(4-ethylphenyl)thiourea

C17H18F2N2S — CID 8655777

IUPAC1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2F)cc1
InChIInChI=1S/C17H18F2N2S/c1-3-12-4-7-14(8-5-12)21-17(22)20-11(2)15-9-6-13(18)10-16(15)19/h4-11H,3H2,1-2H3,(H2,20,21,22)/t11-/m0/s1
InChIKeyXFFGOXLVTAGDCG-NSHDSACASA-N
MW320.41 g/mol
LogP4.57
Rot. Bonds4

About 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(4-ethylphenyl)thiourea

1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(4-ethylphenyl)thiourea (PubChem CID 8655777) has the molecular formula C17H18F2N2S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(4-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(4-ethylphenyl)thiourea
PubChem CID8655777
Molecular FormulaC17H18F2N2S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2F)cc1
InChIInChI=1S/C17H18F2N2S/c1-3-12-4-7-14(8-5-12)21-17(22)20-11(2)15-9-6-13(18)10-16(15)19/h4-11H,3H2,1-2H3,(H2,20,21,22)/t11-/m0/s1
InChIKeyXFFGOXLVTAGDCG-NSHDSACASA-N
XLogP4.57
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8655758
1-(3-chloro-4-methylphenyl)-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea
CID 8678334
1-butan-2-yl-3-(4-ethylphenyl)thiourea
CID 19652039
1-cyclopropyl-3-[(1R)-1-(2,4-difluorophenyl)ethyl]thiourea
CID 8678369
4-acetamido-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide
CID 26172289
N-[1-(2,4-difluorophenyl)ethyl]-5-ethylfuran-2-carboxamide
CID 86930731
N-[1-(2,4-difluorophenyl)ethyl]-2-(4-hydroxyphenyl)acetamide
CID 78806063
1-(4-ethylphenyl)-3-(4-hydroxyphenyl)thiourea
CID 23913156
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 84836162
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100646112
N-[1-(2,4-difluorophenyl)ethyl]-4-fluoroaniline
CID 43194675
ethyl N-[1-(2,4-difluorophenyl)ethyl]carbamate
CID 60638339

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(4-ethylphenyl)thiourea?
The IUPAC name of 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(4-ethylphenyl)thiourea (CID 8655777) is 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(4-ethylphenyl)thiourea.
What is the SMILES notation for 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(4-ethylphenyl)thiourea?
The canonical SMILES for 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(4-ethylphenyl)thiourea is CCc1ccc(NC(=S)N[C@@H](C)c2ccc(F)cc2F)cc1.
What is the InChIKey of 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(4-ethylphenyl)thiourea?
The InChIKey is XFFGOXLVTAGDCG-NSHDSACASA-N. The full InChI is InChI=1S/C17H18F2N2S/c1-3-12-4-7-14(8-5-12)21-17(22)20-11(2)15-9-6-13(18)10-16(15)19/h4-11H,3H2,1-2H3,(H2,20,21,22)/t11-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(4-ethylphenyl)thiourea?
1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(4-ethylphenyl)thiourea has a molecular weight of 320.41 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(4-ethylphenyl)thiourea is sourced from PubChem (CID 8655777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).