N-[(6-fluoro-1H-indazol-3-yl)carbamothioyl]-4-methylbenzamide

C16H13FN4OS — CID 118119285

IUPACN-[(6-fluoro-1H-indazol-3-yl)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2n[nH]c3cc(F)ccc23)cc1
InChIInChI=1S/C16H13FN4OS/c1-9-2-4-10(5-3-9)15(22)19-16(23)18-14-12-7-6-11(17)8-13(12)20-21-14/h2-8H,1H3,(H3,18,19,20,21,22,23)
InChIKeyCXRZEHCNCJTBOL-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.14
Rot. Bonds2

About N-[(6-fluoro-1H-indazol-3-yl)carbamothioyl]-4-methylbenzamide

N-[(6-fluoro-1H-indazol-3-yl)carbamothioyl]-4-methylbenzamide (PubChem CID 118119285) has the molecular formula C16H13FN4OS and a molecular weight of 328.37 g/mol. Its IUPAC name is N-[(6-fluoro-1H-indazol-3-yl)carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(6-fluoro-1H-indazol-3-yl)carbamothioyl]-4-methylbenzamide
PubChem CID118119285
Molecular FormulaC16H13FN4OS
Molecular Weight328.37 g/mol
Exact Mass328.08
IUPAC NameN-[(6-fluoro-1H-indazol-3-yl)carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2n[nH]c3cc(F)ccc23)cc1
InChIInChI=1S/C16H13FN4OS/c1-9-2-4-10(5-3-9)15(22)19-16(23)18-14-12-7-6-11(17)8-13(12)20-21-14/h2-8H,1H3,(H3,18,19,20,21,22,23)
InChIKeyCXRZEHCNCJTBOL-UHFFFAOYSA-N
XLogP3.14
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.14
H-Bond Donors ≤ 53
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 N-[(6-fluoro-1H-indazol-3-yl)carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[(6-fluoro-1H-indazol-3-yl)carbamothioyl]-4-methylbenzamide (CID 118119285) is N-[(6-fluoro-1H-indazol-3-yl)carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[(6-fluoro-1H-indazol-3-yl)carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[(6-fluoro-1H-indazol-3-yl)carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2n[nH]c3cc(F)ccc23)cc1.
What is the InChIKey of N-[(6-fluoro-1H-indazol-3-yl)carbamothioyl]-4-methylbenzamide?
The InChIKey is CXRZEHCNCJTBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4OS/c1-9-2-4-10(5-3-9)15(22)19-16(23)18-14-12-7-6-11(17)8-13(12)20-21-14/h2-8H,1H3,(H3,18,19,20,21,22,23).
What are the key properties of N-[(6-fluoro-1H-indazol-3-yl)carbamothioyl]-4-methylbenzamide?
N-[(6-fluoro-1H-indazol-3-yl)carbamothioyl]-4-methylbenzamide has a molecular weight of 328.37 g/mol, XLogP of 3.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-1H-indazol-3-yl)carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 118119285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).