3-fluoro-4-(5-phenyltetrazol-2-yl)benzenecarbothioamide

C14H10FN5S — CID 43657990

IUPAC3-fluoro-4-(5-phenyltetrazol-2-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(-n2nnc(-c3ccccc3)n2)c(F)c1
InChIInChI=1S/C14H10FN5S/c15-11-8-10(13(16)21)6-7-12(11)20-18-14(17-19-20)9-4-2-1-3-5-9/h1-8H,(H2,16,21)
InChIKeyRULJEFTWUVZBNY-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.10
Rot. Bonds3

About 3-fluoro-4-(5-phenyltetrazol-2-yl)benzenecarbothioamide

3-fluoro-4-(5-phenyltetrazol-2-yl)benzenecarbothioamide (PubChem CID 43657990) has the molecular formula C14H10FN5S and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-fluoro-4-(5-phenyltetrazol-2-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(5-phenyltetrazol-2-yl)benzenecarbothioamide
PubChem CID43657990
Molecular FormulaC14H10FN5S
Molecular Weight299.33 g/mol
Exact Mass299.06
IUPAC Name3-fluoro-4-(5-phenyltetrazol-2-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(-n2nnc(-c3ccccc3)n2)c(F)c1
InChIInChI=1S/C14H10FN5S/c15-11-8-10(13(16)21)6-7-12(11)20-18-14(17-19-20)9-4-2-1-3-5-9/h1-8H,(H2,16,21)
InChIKeyRULJEFTWUVZBNY-UHFFFAOYSA-N
XLogP2.10
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Triphenyltetrazolium chloride
CID 9283
2,3,5-Triphenyltetrazolium
CID 9284
2,3,5-Triphenyltetrazolium bromide
CID 101965
2-(4-fluorophenyl)-5-phenyl-2H-tetrazole
CID 2990094
4-[2-(2-Fluoro-benzyl)-2H-tetrazol-5-yl]-phenylamine
CID 1463674
4-(2-ethyl-2H-tetrazol-5-yl)aniline
CID 1132845
2,5-Diphenyl-2H-tetrazole
CID 140328
2-fluoro-4-(1H-1,2,3,4-tetrazol-5-yl)aniline
CID 592153
2-(4-Fluorophenyl)-3,5-diphenyltetrazol-2-ium chloride
CID 13951846
2-(2-Fluorophenyl)-3,5-diphenyltetrazol-2-ium chloride
CID 44456121
2-(2-ethylphenyl)-5-phenyl-2H-tetrazole
CID 23606527
4-(2-Benzyl-2H-tetrazol-5-yl)-phenylamine
CID 1463677

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(5-phenyltetrazol-2-yl)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(5-phenyltetrazol-2-yl)benzenecarbothioamide (CID 43657990) is 3-fluoro-4-(5-phenyltetrazol-2-yl)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(5-phenyltetrazol-2-yl)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(5-phenyltetrazol-2-yl)benzenecarbothioamide is NC(=S)c1ccc(-n2nnc(-c3ccccc3)n2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(5-phenyltetrazol-2-yl)benzenecarbothioamide?
The InChIKey is RULJEFTWUVZBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN5S/c15-11-8-10(13(16)21)6-7-12(11)20-18-14(17-19-20)9-4-2-1-3-5-9/h1-8H,(H2,16,21).
What are the key properties of 3-fluoro-4-(5-phenyltetrazol-2-yl)benzenecarbothioamide?
3-fluoro-4-(5-phenyltetrazol-2-yl)benzenecarbothioamide has a molecular weight of 299.33 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(5-phenyltetrazol-2-yl)benzenecarbothioamide is sourced from PubChem (CID 43657990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).