N-(2-carbamothioyl-3-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide

C13H13FN4OS2 — CID 65204662

IUPACN-(2-carbamothioyl-3-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)Nc1cccc(F)c1C(N)=S
InChIInChI=1S/C13H13FN4OS2/c1-6(2)10-11(21-18-17-10)13(19)16-8-5-3-4-7(14)9(8)12(15)20/h3-6H,1-2H3,(H2,15,20)(H,16,19)
InChIKeyYTBXCZMZQPXZOY-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.69
Rot. Bonds4

About N-(2-carbamothioyl-3-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide

N-(2-carbamothioyl-3-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide (PubChem CID 65204662) has the molecular formula C13H13FN4OS2 and a molecular weight of 324.41 g/mol. Its IUPAC name is N-(2-carbamothioyl-3-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-carbamothioyl-3-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
PubChem CID65204662
Molecular FormulaC13H13FN4OS2
Molecular Weight324.41 g/mol
Exact Mass324.05
IUPAC NameN-(2-carbamothioyl-3-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
SMILESCC(C)c1nnsc1C(=O)Nc1cccc(F)c1C(N)=S
InChIInChI=1S/C13H13FN4OS2/c1-6(2)10-11(21-18-17-10)13(19)16-8-5-3-4-7(14)9(8)12(15)20/h3-6H,1-2H3,(H2,15,20)(H,16,19)
InChIKeyYTBXCZMZQPXZOY-UHFFFAOYSA-N
XLogP2.69
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,6-difluorophenyl)-(4-propan-2-ylthiadiazol-5-yl)methanone
CID 105101004
N-(3-carbamothioyl-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204324
N-(2-carbamothioyl-3-fluorophenyl)-3-chlorothiophene-2-carboxamide
CID 80645059
N-(4-fluoro-2-iodophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 79766714
N-(2-carbamothioyl-3-fluorophenyl)-2-methylsulfonylpropanamide
CID 104519330
N-(2-carbamothioyl-3-fluorophenyl)-3-methylbenzamide
CID 43580937
N-(3-bromo-4-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 104779437
N-(2-carbamothioyl-3-fluorophenyl)-2,5-dihydroxybenzamide
CID 107722046
N-(4-amino-2-bromophenyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65206995
N-(2-carbamothioyl-3-fluorophenyl)-2,3-dihydroxybenzamide
CID 114343600
N-(2-carbamothioyl-3-fluorophenyl)-2-cyclopropylpropanamide
CID 83154703
5-amino-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]benzoic acid
CID 65206662

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioyl-3-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The IUPAC name of N-(2-carbamothioyl-3-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide (CID 65204662) is N-(2-carbamothioyl-3-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-carbamothioyl-3-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The canonical SMILES for N-(2-carbamothioyl-3-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide is CC(C)c1nnsc1C(=O)Nc1cccc(F)c1C(N)=S.
What is the InChIKey of N-(2-carbamothioyl-3-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide?
The InChIKey is YTBXCZMZQPXZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4OS2/c1-6(2)10-11(21-18-17-10)13(19)16-8-5-3-4-7(14)9(8)12(15)20/h3-6H,1-2H3,(H2,15,20)(H,16,19).
What are the key properties of N-(2-carbamothioyl-3-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide?
N-(2-carbamothioyl-3-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide has a molecular weight of 324.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioyl-3-fluorophenyl)-4-propan-2-ylthiadiazole-5-carboxamide is sourced from PubChem (CID 65204662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).