1-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea

C12H16F2N2S — CID 115593160

IUPAC1-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NCc1ccc(F)c(F)c1
InChIInChI=1S/C12H16F2N2S/c1-8(2)6-15-12(17)16-7-9-3-4-10(13)11(14)5-9/h3-5,8H,6-7H2,1-2H3,(H2,15,16,17)
InChIKeyMEYDLECUTUXAEC-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.58
Rot. Bonds4

About 1-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea

1-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea (PubChem CID 115593160) has the molecular formula C12H16F2N2S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea
PubChem CID115593160
Molecular FormulaC12H16F2N2S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name1-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)NCc1ccc(F)c(F)c1
InChIInChI=1S/C12H16F2N2S/c1-8(2)6-15-12(17)16-7-9-3-4-10(13)11(14)5-9/h3-5,8H,6-7H2,1-2H3,(H2,15,16,17)
InChIKeyMEYDLECUTUXAEC-UHFFFAOYSA-N
XLogP2.58
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.58
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-[(4-chlorophenyl)methyl]-3-(2-methylpropyl)thiourea
CID 19649361
1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(2-methylpropyl)thiourea
CID 115687436
1-(2-methylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]thiourea
CID 115575037
N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide
CID 110781014
(2R)-2-amino-N-[(3,4-difluorophenyl)methyl]propanamide
CID 78973210
1-(3-bromo-4-fluorophenyl)-3-(2-methylpropyl)thiourea
CID 115662463
N,N'-bis[(3,4-difluorophenyl)methyl]oxamide
CID 126500404
1-(3,4-difluorophenyl)-N-(2-methylpropoxy)methanamine
CID 82709732
4-[(3,4-difluorophenyl)methylcarbamothioylamino]benzamide
CID 18416438
1-[(4-chlorophenyl)methyl]-3-(3-methylbutyl)thiourea
CID 19652193
1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea
CID 115602047
N-[(3,4-difluorophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686762

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea (CID 115593160) is 1-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)NCc1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea?
The InChIKey is MEYDLECUTUXAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2S/c1-8(2)6-15-12(17)16-7-9-3-4-10(13)11(14)5-9/h3-5,8H,6-7H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea?
1-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea has a molecular weight of 258.34 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 115593160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).