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

C11H10FN3S2 — CID 57031214

IUPACN-[(4-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide
SMILESCc1nnsc1C(=S)NCc1ccc(F)cc1
InChIInChI=1S/C11H10FN3S2/c1-7-10(17-15-14-7)11(16)13-6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,13,16)
InChIKeyQGMIIAHFCVYGLV-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.45
Rot. Bonds3

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

N-[(4-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide (PubChem CID 57031214) has the molecular formula C11H10FN3S2 and a molecular weight of 267.35 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide
PubChem CID57031214
Molecular FormulaC11H10FN3S2
Molecular Weight267.35 g/mol
Exact Mass267.03
IUPAC NameN-[(4-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide
SMILESCc1nnsc1C(=S)NCc1ccc(F)cc1
InChIInChI=1S/C11H10FN3S2/c1-7-10(17-15-14-7)11(16)13-6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,13,16)
InChIKeyQGMIIAHFCVYGLV-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'}

Analyze N-[(4-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide (CID 57031214) is N-[(4-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide is Cc1nnsc1C(=S)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide?
The InChIKey is QGMIIAHFCVYGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3S2/c1-7-10(17-15-14-7)11(16)13-6-8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,13,16).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide?
N-[(4-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-[(4-fluorophenyl)methyl]-4-methylthiadiazole-5-carbothioamide is sourced from PubChem (CID 57031214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).