1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-fluorophenyl)-1-methylthiourea

C16H16ClFN2OS — CID 8565189

IUPAC1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-fluorophenyl)-1-methylthiourea
SMILESCOc1ccc(Cl)cc1CN(C)C(=S)Nc1ccccc1F
InChIInChI=1S/C16H16ClFN2OS/c1-20(10-11-9-12(17)7-8-15(11)21-2)16(22)19-14-6-4-3-5-13(14)18/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyPNKPABXVPUHRGU-UHFFFAOYSA-N
MW338.84 g/mol
LogP4.32
Rot. Bonds4

About 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-fluorophenyl)-1-methylthiourea

1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-fluorophenyl)-1-methylthiourea (PubChem CID 8565189) has the molecular formula C16H16ClFN2OS and a molecular weight of 338.84 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-fluorophenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-fluorophenyl)-1-methylthiourea
PubChem CID8565189
Molecular FormulaC16H16ClFN2OS
Molecular Weight338.84 g/mol
Exact Mass338.07
IUPAC Name1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-fluorophenyl)-1-methylthiourea
SMILESCOc1ccc(Cl)cc1CN(C)C(=S)Nc1ccccc1F
InChIInChI=1S/C16H16ClFN2OS/c1-20(10-11-9-12(17)7-8-15(11)21-2)16(22)19-14-6-4-3-5-13(14)18/h3-9H,10H2,1-2H3,(H,19,22)
InChIKeyPNKPABXVPUHRGU-UHFFFAOYSA-N
XLogP4.32
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)methyl]-1-methyl-3-(2-methylphenyl)thiourea
CID 8565188
1-[(5-chloro-2-methoxyphenyl)methyl]-3-ethyl-1-methylthiourea
CID 8565165
1-[(5-chloro-2-methoxyphenyl)methyl]-3-(3,5-difluorophenyl)-1-methylurea
CID 112825322
3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787196
3-(3-chloro-2-methylphenyl)-1-[(2,3-dimethoxyphenyl)methyl]-1-methylthiourea
CID 8786787
1-(2-fluorophenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649540
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(methoxymethyl)aniline
CID 61038504
4-(5-chloro-2-methoxyphenyl)-N-(2-fluorophenyl)-4-oxobutanamide
CID 108808249
N-[(5-chloro-2-methoxyphenyl)methyl]-2-[2-(2-fluoroanilino)-2-oxoethoxy]benzamide
CID 78887246
2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]-N-(2-fluorophenyl)propanamide
CID 51167338
1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea
CID 127514505
2-(5-chloro-2-methoxyanilino)-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 86910523

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-fluorophenyl)-1-methylthiourea?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-fluorophenyl)-1-methylthiourea (CID 8565189) is 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-fluorophenyl)-1-methylthiourea.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-fluorophenyl)-1-methylthiourea?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-fluorophenyl)-1-methylthiourea is COc1ccc(Cl)cc1CN(C)C(=S)Nc1ccccc1F.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-fluorophenyl)-1-methylthiourea?
The InChIKey is PNKPABXVPUHRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2OS/c1-20(10-11-9-12(17)7-8-15(11)21-2)16(22)19-14-6-4-3-5-13(14)18/h3-9H,10H2,1-2H3,(H,19,22).
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-fluorophenyl)-1-methylthiourea?
1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-fluorophenyl)-1-methylthiourea has a molecular weight of 338.84 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)methyl]-3-(2-fluorophenyl)-1-methylthiourea is sourced from PubChem (CID 8565189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).