1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea

C18H20F2N2S — CID 133154635

IUPAC1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea
SMILESCCC(CNC(=S)Nc1ccc(F)cc1F)Cc1ccccc1
InChIInChI=1S/C18H20F2N2S/c1-2-13(10-14-6-4-3-5-7-14)12-21-18(23)22-17-9-8-15(19)11-16(17)20/h3-9,11,13H,2,10,12H2,1H3,(H2,21,22,23)
InChIKeyNRPRNMZOWMLFCS-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.52
Rot. Bonds6

About 1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea

1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea (PubChem CID 133154635) has the molecular formula C18H20F2N2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea
PubChem CID133154635
Molecular FormulaC18H20F2N2S
Molecular Weight334.44 g/mol
Exact Mass334.13
IUPAC Name1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea
SMILESCCC(CNC(=S)Nc1ccc(F)cc1F)Cc1ccccc1
InChIInChI=1S/C18H20F2N2S/c1-2-13(10-14-6-4-3-5-7-14)12-21-18(23)22-17-9-8-15(19)11-16(17)20/h3-9,11,13H,2,10,12H2,1H3,(H2,21,22,23)
InChIKeyNRPRNMZOWMLFCS-UHFFFAOYSA-N
XLogP4.52
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.52
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-[(2S)-2-benzylbutyl]-3-(2-chlorophenyl)thiourea
CID 100704229
1-[(2R)-2-benzylbutyl]-3-(2-ethoxyphenyl)thiourea
CID 100704417
1-[(2S)-2-benzylbutyl]-3-(4-methylphenyl)thiourea
CID 100704084
1-[(2R)-2-benzylbutyl]-3-pyridin-4-ylthiourea
CID 100705827
1-[(2R)-2-benzylbutyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100704194
1-[(2S)-2-benzylbutyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100704521
1-(2-benzylbutyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 133154601
1-(2,4-difluorophenyl)-3-hexylthiourea
CID 19650768
1-(2,4-difluorophenyl)-3-octylthiourea
CID 19651018
1-[(2R)-2-benzylbutyl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100705513
2-amino-N-(2,4-difluorophenyl)-3-phenylpropanamide
CID 24708745
1-(2,4-difluorophenyl)-3-methylthiourea
CID 2729992

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea?
The IUPAC name of 1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea (CID 133154635) is 1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea.
What is the SMILES notation for 1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea?
The canonical SMILES for 1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea is CCC(CNC(=S)Nc1ccc(F)cc1F)Cc1ccccc1.
What is the InChIKey of 1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea?
The InChIKey is NRPRNMZOWMLFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2S/c1-2-13(10-14-6-4-3-5-7-14)12-21-18(23)22-17-9-8-15(19)11-16(17)20/h3-9,11,13H,2,10,12H2,1H3,(H2,21,22,23).
What are the key properties of 1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea?
1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea has a molecular weight of 334.44 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylbutyl)-3-(2,4-difluorophenyl)thiourea is sourced from PubChem (CID 133154635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).