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

C11H14F2N2OS — CID 113228035

IUPAC1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCc1ccc(F)cc1F
InChIInChI=1S/C11H14F2N2OS/c1-16-5-4-14-11(17)15-7-8-2-3-9(12)6-10(8)13/h2-3,6H,4-5,7H2,1H3,(H2,14,15,17)
InChIKeyGDMATVKCUWVJDZ-UHFFFAOYSA-N
MW260.31 g/mol
LogP1.58
Rot. Bonds5

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

1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethyl)thiourea (PubChem CID 113228035) has the molecular formula C11H14F2N2OS and a molecular weight of 260.31 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethyl)thiourea
PubChem CID113228035
Molecular FormulaC11H14F2N2OS
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCc1ccc(F)cc1F
InChIInChI=1S/C11H14F2N2OS/c1-16-5-4-14-11(17)15-7-8-2-3-9(12)6-10(8)13/h2-3,6H,4-5,7H2,1H3,(H2,14,15,17)
InChIKeyGDMATVKCUWVJDZ-UHFFFAOYSA-N
XLogP1.58
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-[(2,4-difluorophenyl)methyl]thiourea
CID 51000201
(2,4-difluorophenyl)methylthiourea;hydrochloride
CID 87521044
1-[(2-chloro-4-fluorophenyl)methyl]-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 3574054
2-[(2,4-difluorophenyl)methylamino]-N-(3-methoxypropyl)acetamide
CID 62228874
1-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxyethyl)thiourea
CID 134354924
N-[(2,4-difluorophenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 110782201
N-[(2,4-difluorophenyl)methyl]-3,5-dimethoxybenzamide
CID 110782194
1-[(2-chloro-4-fluorophenyl)methyl]-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 3799200
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
N-[2-[(2,4-difluorophenyl)methylamino]ethyl]acetamide
CID 28684424
4-carbamothioyl-N-[(2,4-difluorophenyl)methyl]benzamide
CID 62063820
1-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-(2-methoxyethyl)thiourea
CID 43076072

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethyl)thiourea (CID 113228035) is 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NCc1ccc(F)cc1F.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is GDMATVKCUWVJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2OS/c1-16-5-4-14-11(17)15-7-8-2-3-9(12)6-10(8)13/h2-3,6H,4-5,7H2,1H3,(H2,14,15,17).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethyl)thiourea?
1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 260.31 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 113228035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).