N-(2-adamantylcarbamothioyl)-2-fluorobenzamide

C18H21FN2OS — CID 969112

IUPACN-(2-adamantylcarbamothioyl)-2-fluorobenzamide
SMILESO=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1ccccc1F
InChIInChI=1S/C18H21FN2OS/c19-15-4-2-1-3-14(15)17(22)21-18(23)20-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2,(H2,20,21,22,23)
InChIKeySXKLGQWZNPCDJU-UHFFFAOYSA-N
MW332.44 g/mol
LogP3.25
Rot. Bonds2

About N-(2-adamantylcarbamothioyl)-2-fluorobenzamide

N-(2-adamantylcarbamothioyl)-2-fluorobenzamide (PubChem CID 969112) has the molecular formula C18H21FN2OS and a molecular weight of 332.44 g/mol. Its IUPAC name is N-(2-adamantylcarbamothioyl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(2-adamantylcarbamothioyl)-2-fluorobenzamide
PubChem CID969112
Molecular FormulaC18H21FN2OS
Molecular Weight332.44 g/mol
Exact Mass332.14
IUPAC NameN-(2-adamantylcarbamothioyl)-2-fluorobenzamide
SMILESO=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1ccccc1F
InChIInChI=1S/C18H21FN2OS/c19-15-4-2-1-3-14(15)17(22)21-18(23)20-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2,(H2,20,21,22,23)
InChIKeySXKLGQWZNPCDJU-UHFFFAOYSA-N
XLogP3.25
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclohexylcarbamothioyl)-2-fluorobenzamide
CID 4950383
N-(2-adamantylcarbamothioyl)-3-iodobenzamide
CID 3360788
N-(2-adamantyl)-2-aminobenzamide
CID 61214981
4-[(2-fluorobenzoyl)carbamothioylamino]benzoate
CID 7316472
N-(3,5-dimethylcyclohexyl)-2-fluorobenzamide
CID 64724976
2-fluoro-4-(2-fluorobenzoyl)-N-(5-hydroxy-2-adamantyl)benzamide
CID 66635409
2-fluoro-N-[[8-[(2-fluorobenzoyl)carbamothioylamino]naphthalen-1-yl]carbamothioyl]benzamide
CID 2196206
2-fluoro-N-(2-hydroxypropylcarbamothioyl)benzamide
CID 17161957
N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-2-fluorobenzamide
CID 833913
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-2-fluorobenzamide
CID 888685
4-[[1-[(2-fluorobenzoyl)amino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 118035157
N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide
CID 881377

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantylcarbamothioyl)-2-fluorobenzamide?
The IUPAC name of N-(2-adamantylcarbamothioyl)-2-fluorobenzamide (CID 969112) is N-(2-adamantylcarbamothioyl)-2-fluorobenzamide.
What is the SMILES notation for N-(2-adamantylcarbamothioyl)-2-fluorobenzamide?
The canonical SMILES for N-(2-adamantylcarbamothioyl)-2-fluorobenzamide is O=C(NC(=S)NC1C2CC3CC(C2)CC1C3)c1ccccc1F.
What is the InChIKey of N-(2-adamantylcarbamothioyl)-2-fluorobenzamide?
The InChIKey is SXKLGQWZNPCDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2OS/c19-15-4-2-1-3-14(15)17(22)21-18(23)20-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2,(H2,20,21,22,23).
What are the key properties of N-(2-adamantylcarbamothioyl)-2-fluorobenzamide?
N-(2-adamantylcarbamothioyl)-2-fluorobenzamide has a molecular weight of 332.44 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantylcarbamothioyl)-2-fluorobenzamide is sourced from PubChem (CID 969112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).