2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide

C14H16FN3S — CID 107115809

IUPAC2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide
SMILESCC(C)c1nccn1Cc1cccc(C(N)=S)c1F
InChIInChI=1S/C14H16FN3S/c1-9(2)14-17-6-7-18(14)8-10-4-3-5-11(12(10)15)13(16)19/h3-7,9H,8H2,1-2H3,(H2,16,19)
InChIKeyFPXVWLJJZGDEGN-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.83
Rot. Bonds4

About 2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide

2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide (PubChem CID 107115809) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide
PubChem CID107115809
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide
SMILESCC(C)c1nccn1Cc1cccc(C(N)=S)c1F
InChIInChI=1S/C14H16FN3S/c1-9(2)14-17-6-7-18(14)8-10-4-3-5-11(12(10)15)13(16)19/h3-7,9H,8H2,1-2H3,(H2,16,19)
InChIKeyFPXVWLJJZGDEGN-UHFFFAOYSA-N
XLogP2.83
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]methanamine
CID 107113824
3-[(2-propan-2-ylimidazol-1-yl)methyl]pyridin-2-amine
CID 62464912
2-fluoro-3-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115791
2-fluoro-3-[(3-methyl-2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115868
2-[2-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetic acid
CID 113314417
2-fluoro-3-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzenecarbothioamide
CID 107115558
2-fluoro-3-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 107115859
3-[2-(2-propan-2-ylimidazol-1-yl)ethoxy]benzenecarbothioamide
CID 43290897
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 107115694
4-[(2-propan-2-ylimidazol-1-yl)methyl]quinoline
CID 79240800
2-[[2-[(2-methoxyphenyl)methyl]imidazol-1-yl]methyl]benzenecarbothioamide
CID 82557961
3-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 107115575

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide (CID 107115809) is 2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide is CC(C)c1nccn1Cc1cccc(C(N)=S)c1F.
What is the InChIKey of 2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide?
The InChIKey is FPXVWLJJZGDEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-9(2)14-17-6-7-18(14)8-10-4-3-5-11(12(10)15)13(16)19/h3-7,9H,8H2,1-2H3,(H2,16,19).
What are the key properties of 2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide?
2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide has a molecular weight of 277.37 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[(2-propan-2-ylimidazol-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 107115809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).