S-(4-fluorophenyl) 2-(1-methyltetrazol-5-yl)sulfanylpyridine-3-carbothioate

C14H10FN5OS2 — CID 1211557

IUPACS-(4-fluorophenyl) 2-(1-methyltetrazol-5-yl)sulfanylpyridine-3-carbothioate
SMILESCn1nnnc1Sc1ncccc1C(=O)Sc1ccc(F)cc1
InChIInChI=1S/C14H10FN5OS2/c1-20-14(17-18-19-20)23-12-11(3-2-8-16-12)13(21)22-10-6-4-9(15)5-7-10/h2-8H,1H3
InChIKeyAEIOLEBVQBOPMM-UHFFFAOYSA-N
MW347.40 g/mol
LogP2.83
Rot. Bonds4

About S-(4-fluorophenyl) 2-(1-methyltetrazol-5-yl)sulfanylpyridine-3-carbothioate

S-(4-fluorophenyl) 2-(1-methyltetrazol-5-yl)sulfanylpyridine-3-carbothioate (PubChem CID 1211557) has the molecular formula C14H10FN5OS2 and a molecular weight of 347.40 g/mol. Its IUPAC name is S-(4-fluorophenyl) 2-(1-methyltetrazol-5-yl)sulfanylpyridine-3-carbothioate.

Molecular Properties

Compound NameS-(4-fluorophenyl) 2-(1-methyltetrazol-5-yl)sulfanylpyridine-3-carbothioate
PubChem CID1211557
Molecular FormulaC14H10FN5OS2
Molecular Weight347.40 g/mol
Exact Mass347.03
IUPAC NameS-(4-fluorophenyl) 2-(1-methyltetrazol-5-yl)sulfanylpyridine-3-carbothioate
SMILESCn1nnnc1Sc1ncccc1C(=O)Sc1ccc(F)cc1
InChIInChI=1S/C14H10FN5OS2/c1-20-14(17-18-19-20)23-12-11(3-2-8-16-12)13(21)22-10-6-4-9(15)5-7-10/h2-8H,1H3
InChIKeyAEIOLEBVQBOPMM-UHFFFAOYSA-N
XLogP2.83
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-(1-methyltetrazol-5-yl)sulfanylpyridine-4-carboxylic acid
CID 105382751
2-(1-methyltetrazol-5-yl)sulfanyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 79880064
2-methyl-4-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
CID 81293775
2-(3,4-difluorophenyl)sulfanylpyridine-3-carboxamide
CID 31536570
5-(4-iodophenyl)sulfanyl-1-methyltetrazole
CID 130196299
3-(4-fluorophenyl)sulfanyl-6-(1-methyltetrazol-5-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)pyridine-2-carboxamide
CID 11753956
3-(1-methyltetrazol-5-yl)sulfanylpyridazine-4-carboximidamide
CID 80515873
2-(4-fluoro-N-methylanilino)sulfanylpyridine-3-carboxylic acid
CID 94674413
2-(1-methyltetrazol-5-yl)sulfanyl-N-pyrimidin-2-ylacetamide
CID 1301816
2-(4-chlorophenyl)sulfanylpyridine-3-carboxamide
CID 725071
2-chloro-4-(1-methyltetrazol-5-yl)sulfanylpyrimidine
CID 60726872
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboximidamide
CID 104603201

Frequently Asked Questions

What is the IUPAC name of S-(4-fluorophenyl) 2-(1-methyltetrazol-5-yl)sulfanylpyridine-3-carbothioate?
The IUPAC name of S-(4-fluorophenyl) 2-(1-methyltetrazol-5-yl)sulfanylpyridine-3-carbothioate (CID 1211557) is S-(4-fluorophenyl) 2-(1-methyltetrazol-5-yl)sulfanylpyridine-3-carbothioate.
What is the SMILES notation for S-(4-fluorophenyl) 2-(1-methyltetrazol-5-yl)sulfanylpyridine-3-carbothioate?
The canonical SMILES for S-(4-fluorophenyl) 2-(1-methyltetrazol-5-yl)sulfanylpyridine-3-carbothioate is Cn1nnnc1Sc1ncccc1C(=O)Sc1ccc(F)cc1.
What is the InChIKey of S-(4-fluorophenyl) 2-(1-methyltetrazol-5-yl)sulfanylpyridine-3-carbothioate?
The InChIKey is AEIOLEBVQBOPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN5OS2/c1-20-14(17-18-19-20)23-12-11(3-2-8-16-12)13(21)22-10-6-4-9(15)5-7-10/h2-8H,1H3.
What are the key properties of S-(4-fluorophenyl) 2-(1-methyltetrazol-5-yl)sulfanylpyridine-3-carbothioate?
S-(4-fluorophenyl) 2-(1-methyltetrazol-5-yl)sulfanylpyridine-3-carbothioate has a molecular weight of 347.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-fluorophenyl) 2-(1-methyltetrazol-5-yl)sulfanylpyridine-3-carbothioate is sourced from PubChem (CID 1211557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).