4-fluoro-2-[(2-propylimidazol-1-yl)methyl]benzenecarbothioamide

C14H16FN3S — CID 64765991

IUPAC4-fluoro-2-[(2-propylimidazol-1-yl)methyl]benzenecarbothioamide
SMILESCCCc1nccn1Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C14H16FN3S/c1-2-3-13-17-6-7-18(13)9-10-8-11(15)4-5-12(10)14(16)19/h4-8H,2-3,9H2,1H3,(H2,16,19)
InChIKeyJWUVKQUBFMEPEL-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.66
Rot. Bonds5

About 4-fluoro-2-[(2-propylimidazol-1-yl)methyl]benzenecarbothioamide

4-fluoro-2-[(2-propylimidazol-1-yl)methyl]benzenecarbothioamide (PubChem CID 64765991) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-fluoro-2-[(2-propylimidazol-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-2-[(2-propylimidazol-1-yl)methyl]benzenecarbothioamide
PubChem CID64765991
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name4-fluoro-2-[(2-propylimidazol-1-yl)methyl]benzenecarbothioamide
SMILESCCCc1nccn1Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C14H16FN3S/c1-2-3-13-17-6-7-18(13)9-10-8-11(15)4-5-12(10)14(16)19/h4-8H,2-3,9H2,1H3,(H2,16,19)
InChIKeyJWUVKQUBFMEPEL-UHFFFAOYSA-N
XLogP2.66
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2-propylimidazol-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-2-[(2-propylimidazol-1-yl)methyl]benzenecarbothioamide (CID 64765991) is 4-fluoro-2-[(2-propylimidazol-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-2-[(2-propylimidazol-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-2-[(2-propylimidazol-1-yl)methyl]benzenecarbothioamide is CCCc1nccn1Cc1cc(F)ccc1C(N)=S.
What is the InChIKey of 4-fluoro-2-[(2-propylimidazol-1-yl)methyl]benzenecarbothioamide?
The InChIKey is JWUVKQUBFMEPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-2-3-13-17-6-7-18(13)9-10-8-11(15)4-5-12(10)14(16)19/h4-8H,2-3,9H2,1H3,(H2,16,19).
What are the key properties of 4-fluoro-2-[(2-propylimidazol-1-yl)methyl]benzenecarbothioamide?
4-fluoro-2-[(2-propylimidazol-1-yl)methyl]benzenecarbothioamide has a molecular weight of 277.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(2-propylimidazol-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 64765991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).