1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea

C17H18F2N2S — CID 100647850

IUPAC1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
SMILESCc1ccc([C@H](C)NC(=S)Nc2c(F)cccc2F)c(C)c1
InChIInChI=1S/C17H18F2N2S/c1-10-7-8-13(11(2)9-10)12(3)20-17(22)21-16-14(18)5-4-6-15(16)19/h4-9,12H,1-3H3,(H2,20,21,22)/t12-/m0/s1
InChIKeyJSLPWBJUKGOLLD-LBPRGKRZSA-N
MW320.41 g/mol
LogP4.63
Rot. Bonds3

About 1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea

1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea (PubChem CID 100647850) has the molecular formula C17H18F2N2S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
PubChem CID100647850
Molecular FormulaC17H18F2N2S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
SMILESCc1ccc([C@H](C)NC(=S)Nc2c(F)cccc2F)c(C)c1
InChIInChI=1S/C17H18F2N2S/c1-10-7-8-13(11(2)9-10)12(3)20-17(22)21-16-14(18)5-4-6-15(16)19/h4-9,12H,1-3H3,(H2,20,21,22)/t12-/m0/s1
InChIKeyJSLPWBJUKGOLLD-LBPRGKRZSA-N
XLogP4.63
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 54.63
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-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)propyl]thiourea
CID 100732775
1-[1-(2,4-dimethylphenyl)ethyl]-3-(3-fluorophenyl)thiourea
CID 19675224
1-(2,6-difluorophenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 133216411
1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 133215384
1-[1-(2,4-dimethylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133215409
1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17298996
1-(3-acetylphenyl)-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 19675250
1-[1-(2,4-dimethylphenyl)ethyl]-3-pyridin-4-ylthiourea
CID 133215413
1-[1-(2,4-dimethylphenyl)ethyl]-3-(2-methoxyphenyl)thiourea
CID 19675228
1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218125
1-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea
CID 100619207
1-butyl-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 19675256

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea (CID 100647850) is 1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea is Cc1ccc([C@H](C)NC(=S)Nc2c(F)cccc2F)c(C)c1.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea?
The InChIKey is JSLPWBJUKGOLLD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18F2N2S/c1-10-7-8-13(11(2)9-10)12(3)20-17(22)21-16-14(18)5-4-6-15(16)19/h4-9,12H,1-3H3,(H2,20,21,22)/t12-/m0/s1.
What are the key properties of 1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea?
1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea has a molecular weight of 320.41 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea is sourced from PubChem (CID 100647850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).