S-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl] N,N-dimethylcarbamothioate

C14H16FN3OS — CID 71482579

IUPACS-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)SC(c1cccc(F)c1)c1nccn1C
InChIInChI=1S/C14H16FN3OS/c1-17(2)14(19)20-12(13-16-7-8-18(13)3)10-5-4-6-11(15)9-10/h4-9,12H,1-3H3
InChIKeyJFDRMAIFSMMKHJ-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.06
Rot. Bonds3

About S-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl] N,N-dimethylcarbamothioate

S-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl] N,N-dimethylcarbamothioate (PubChem CID 71482579) has the molecular formula C14H16FN3OS and a molecular weight of 293.37 g/mol. Its IUPAC name is S-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl] N,N-dimethylcarbamothioate
PubChem CID71482579
Molecular FormulaC14H16FN3OS
Molecular Weight293.37 g/mol
Exact Mass293.10
IUPAC NameS-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl] N,N-dimethylcarbamothioate
SMILESCN(C)C(=O)SC(c1cccc(F)c1)c1nccn1C
InChIInChI=1S/C14H16FN3OS/c1-17(2)14(19)20-12(13-16-7-8-18(13)3)10-5-4-6-11(15)9-10/h4-9,12H,1-3H3
InChIKeyJFDRMAIFSMMKHJ-UHFFFAOYSA-N
XLogP3.06
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[(S)-(1-methylimidazol-2-yl)-phenylmethyl] N,N-dimethylcarbamothioate
CID 139191053
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 25341762
N-[1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 42942160
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 31359845
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-phenoxypropanamide
CID 47014676
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2,5-dimethylfuran-3-carboxamide
CID 47014678
2-chloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 47014672
2-(3-fluorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25351909
1-[[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]amino]propan-2-ol
CID 110022496
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-1-phenylpyrazole-3-carboxamide
CID 55651703
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-5-methylpyrazine-2-carboxamide
CID 25356221
N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]thiophene-3-carboxamide
CID 47014692

Frequently Asked Questions

What is the IUPAC name of S-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl] N,N-dimethylcarbamothioate?
The IUPAC name of S-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl] N,N-dimethylcarbamothioate (CID 71482579) is S-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl] N,N-dimethylcarbamothioate is CN(C)C(=O)SC(c1cccc(F)c1)c1nccn1C.
What is the InChIKey of S-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl] N,N-dimethylcarbamothioate?
The InChIKey is JFDRMAIFSMMKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3OS/c1-17(2)14(19)20-12(13-16-7-8-18(13)3)10-5-4-6-11(15)9-10/h4-9,12H,1-3H3.
What are the key properties of S-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl] N,N-dimethylcarbamothioate?
S-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl] N,N-dimethylcarbamothioate has a molecular weight of 293.37 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl] N,N-dimethylcarbamothioate is sourced from PubChem (CID 71482579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).