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

C16H16F2N2OS — CID 17283761

IUPAC1-(2,4-difluorophenyl)-3-[1-(3-methoxyphenyl)ethyl]thiourea
SMILESCOc1cccc(C(C)NC(=S)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C16H16F2N2OS/c1-10(11-4-3-5-13(8-11)21-2)19-16(22)20-15-7-6-12(17)9-14(15)18/h3-10H,1-2H3,(H2,19,20,22)
InChIKeyJPPZTTLIHHPERD-UHFFFAOYSA-N
MW322.38 g/mol
LogP4.02
Rot. Bonds4

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

1-(2,4-difluorophenyl)-3-[1-(3-methoxyphenyl)ethyl]thiourea (PubChem CID 17283761) has the molecular formula C16H16F2N2OS and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[1-(3-methoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[1-(3-methoxyphenyl)ethyl]thiourea
PubChem CID17283761
Molecular FormulaC16H16F2N2OS
Molecular Weight322.38 g/mol
Exact Mass322.10
IUPAC Name1-(2,4-difluorophenyl)-3-[1-(3-methoxyphenyl)ethyl]thiourea
SMILESCOc1cccc(C(C)NC(=S)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C16H16F2N2OS/c1-10(11-4-3-5-13(8-11)21-2)19-16(22)20-15-7-6-12(17)9-14(15)18/h3-10H,1-2H3,(H2,19,20,22)
InChIKeyJPPZTTLIHHPERD-UHFFFAOYSA-N
XLogP4.02
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.02
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

1-(2,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 2957474
1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 92512962
1-[1-(3-methoxyphenyl)ethyl]-3-phenylthiourea
CID 19675715
1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 133215327
1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 100643161
1-(3-methoxyphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8619758
1-(4-acetylphenyl)-3-[(1S)-1-(3-methoxyphenyl)ethyl]thiourea
CID 970275
(1S)-N-[(2,4-difluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81375876
1-(2,6-difluorophenyl)-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 127071372
4-bromo-2,5-difluoro-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 107609316
1-(2,4-difluorophenyl)-3-[1-(2,5-dimethoxyphenyl)ethyl]urea
CID 2955398
1-(2,4-difluorophenyl)-3-[(1R)-1-phenylethyl]urea
CID 51579251

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[1-(3-methoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[1-(3-methoxyphenyl)ethyl]thiourea (CID 17283761) is 1-(2,4-difluorophenyl)-3-[1-(3-methoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[1-(3-methoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[1-(3-methoxyphenyl)ethyl]thiourea is COc1cccc(C(C)NC(=S)Nc2ccc(F)cc2F)c1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[1-(3-methoxyphenyl)ethyl]thiourea?
The InChIKey is JPPZTTLIHHPERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2OS/c1-10(11-4-3-5-13(8-11)21-2)19-16(22)20-15-7-6-12(17)9-14(15)18/h3-10H,1-2H3,(H2,19,20,22).
What are the key properties of 1-(2,4-difluorophenyl)-3-[1-(3-methoxyphenyl)ethyl]thiourea?
1-(2,4-difluorophenyl)-3-[1-(3-methoxyphenyl)ethyl]thiourea has a molecular weight of 322.38 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[1-(3-methoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 17283761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).