N-[(2-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide

C11H10FN3S2 — CID 57131893

IUPACN-[(2-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide
SMILESCc1nnsc1C(=S)NCc1ccccc1F
InChIInChI=1S/C11H10FN3S2/c1-7-10(17-15-14-7)11(16)13-6-8-4-2-3-5-9(8)12/h2-5H,6H2,1H3,(H,13,16)
InChIKeyARPGITDZCBRBOU-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.45
Rot. Bonds3

About N-[(2-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide

N-[(2-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide (PubChem CID 57131893) has the molecular formula C11H10FN3S2 and a molecular weight of 267.35 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide
PubChem CID57131893
Molecular FormulaC11H10FN3S2
Molecular Weight267.35 g/mol
Exact Mass267.03
IUPAC NameN-[(2-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide
SMILESCc1nnsc1C(=S)NCc1ccccc1F
InChIInChI=1S/C11H10FN3S2/c1-7-10(17-15-14-7)11(16)13-6-8-4-2-3-5-9(8)12/h2-5H,6H2,1H3,(H,13,16)
InChIKeyARPGITDZCBRBOU-UHFFFAOYSA-N
XLogP2.45
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[(2-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide (CID 57131893) is N-[(2-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide is Cc1nnsc1C(=S)NCc1ccccc1F.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide?
The InChIKey is ARPGITDZCBRBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3S2/c1-7-10(17-15-14-7)11(16)13-6-8-4-2-3-5-9(8)12/h2-5H,6H2,1H3,(H,13,16).
What are the key properties of N-[(2-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide?
N-[(2-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide has a molecular weight of 267.35 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide is sourced from PubChem (CID 57131893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).