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

C17H18F2N2S — CID 133216411

IUPAC1-(2,6-difluorophenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
SMILESCc1ccc(C(C)NC(=S)Nc2c(F)cccc2F)cc1C
InChIInChI=1S/C17H18F2N2S/c1-10-7-8-13(9-11(10)2)12(3)20-17(22)21-16-14(18)5-4-6-15(16)19/h4-9,12H,1-3H3,(H2,20,21,22)
InChIKeyVLPFTTYHAYVOED-UHFFFAOYSA-N
MW320.41 g/mol
LogP4.63
Rot. Bonds3

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

1-(2,6-difluorophenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea (PubChem CID 133216411) has the molecular formula C17H18F2N2S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
PubChem CID133216411
Molecular FormulaC17H18F2N2S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name1-(2,6-difluorophenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
SMILESCc1ccc(C(C)NC(=S)Nc2c(F)cccc2F)cc1C
InChIInChI=1S/C17H18F2N2S/c1-10-7-8-13(9-11(10)2)12(3)20-17(22)21-16-14(18)5-4-6-15(16)19/h4-9,12H,1-3H3,(H2,20,21,22)
InChIKeyVLPFTTYHAYVOED-UHFFFAOYSA-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-[(1S)-1-(4-tert-butylphenyl)ethyl]-3-(2,6-difluorophenyl)thiourea
CID 100619207
1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
CID 100647850
1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea
CID 19674967
1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 127071372
1-(2,6-difluorophenyl)-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715491
1-(3,4-dimethoxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 978145
methyl 3-[[(1S)-1-(3,4-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100729887
1-[1-(3,4-dimethylphenyl)ethyl]-3-(2-methylpropyl)thiourea
CID 19675009
1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218125
1-cyclopropyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 19675013
1-benzyl-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 19675014
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 19675005

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea (CID 133216411) is 1-(2,6-difluorophenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea is Cc1ccc(C(C)NC(=S)Nc2c(F)cccc2F)cc1C.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea?
The InChIKey is VLPFTTYHAYVOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2S/c1-10-7-8-13(9-11(10)2)12(3)20-17(22)21-16-14(18)5-4-6-15(16)19/h4-9,12H,1-3H3,(H2,20,21,22).
What are the key properties of 1-(2,6-difluorophenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea?
1-(2,6-difluorophenyl)-3-[1-(3,4-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-[1-(3,4-dimethylphenyl)ethyl]thiourea is sourced from PubChem (CID 133216411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).