N-(1-carbamothioylcycloheptyl)-3-fluorobenzamide

C15H19FN2OS — CID 61119189

IUPACN-(1-carbamothioylcycloheptyl)-3-fluorobenzamide
SMILESNC(=S)C1(NC(=O)c2cccc(F)c2)CCCCCC1
InChIInChI=1S/C15H19FN2OS/c16-12-7-5-6-11(10-12)13(19)18-15(14(17)20)8-3-1-2-4-9-15/h5-7,10H,1-4,8-9H2,(H2,17,20)(H,18,19)
InChIKeyPVJXBINFKQLGBA-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.93
Rot. Bonds3

About N-(1-carbamothioylcycloheptyl)-3-fluorobenzamide

N-(1-carbamothioylcycloheptyl)-3-fluorobenzamide (PubChem CID 61119189) has the molecular formula C15H19FN2OS and a molecular weight of 294.39 g/mol. Its IUPAC name is N-(1-carbamothioylcycloheptyl)-3-fluorobenzamide.

Molecular Properties

Compound NameN-(1-carbamothioylcycloheptyl)-3-fluorobenzamide
PubChem CID61119189
Molecular FormulaC15H19FN2OS
Molecular Weight294.39 g/mol
Exact Mass294.12
IUPAC NameN-(1-carbamothioylcycloheptyl)-3-fluorobenzamide
SMILESNC(=S)C1(NC(=O)c2cccc(F)c2)CCCCCC1
InChIInChI=1S/C15H19FN2OS/c16-12-7-5-6-11(10-12)13(19)18-15(14(17)20)8-3-1-2-4-9-15/h5-7,10H,1-4,8-9H2,(H2,17,20)(H,18,19)
InChIKeyPVJXBINFKQLGBA-UHFFFAOYSA-N
XLogP2.93
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.93
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-(1-carbamothioylcyclopentyl)-3,5-difluorobenzamide
CID 61119914
N-(1-carbamothioylcyclohexyl)-2,6-dichlorobenzamide
CID 61118938
N-[1-(aminomethyl)cyclopentyl]-3-fluorobenzamide
CID 16740505
N-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide
CID 61119183
N-(1-cyanocyclooctyl)-3-fluorobenzamide
CID 60968532
3-bromo-N-(1-carbamothioylcycloheptyl)-4-methylbenzamide
CID 81457319
3-bromo-N-(1-carbamothioylcyclohexyl)-4-chlorobenzamide
CID 107999039
3-bromo-N-(1-carbamothioylcycloheptyl)-4-chlorobenzamide
CID 107999041
N-(1-carbamothioylcyclopentyl)-5-chloro-2-fluorobenzamide
CID 61119919
N-(1-carbamothioylcyclopentyl)-2,3,4-trifluorobenzamide
CID 79749223
1-(1-carbamothioylcyclopentyl)-3-(2,4-difluorophenyl)urea
CID 61123214
1-[(3-fluorophenyl)sulfonylamino]cyclopentane-1-carbothioamide
CID 61123263

Frequently Asked Questions

What is the IUPAC name of N-(1-carbamothioylcycloheptyl)-3-fluorobenzamide?
The IUPAC name of N-(1-carbamothioylcycloheptyl)-3-fluorobenzamide (CID 61119189) is N-(1-carbamothioylcycloheptyl)-3-fluorobenzamide.
What is the SMILES notation for N-(1-carbamothioylcycloheptyl)-3-fluorobenzamide?
The canonical SMILES for N-(1-carbamothioylcycloheptyl)-3-fluorobenzamide is NC(=S)C1(NC(=O)c2cccc(F)c2)CCCCCC1.
What is the InChIKey of N-(1-carbamothioylcycloheptyl)-3-fluorobenzamide?
The InChIKey is PVJXBINFKQLGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2OS/c16-12-7-5-6-11(10-12)13(19)18-15(14(17)20)8-3-1-2-4-9-15/h5-7,10H,1-4,8-9H2,(H2,17,20)(H,18,19).
What are the key properties of N-(1-carbamothioylcycloheptyl)-3-fluorobenzamide?
N-(1-carbamothioylcycloheptyl)-3-fluorobenzamide has a molecular weight of 294.39 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcycloheptyl)-3-fluorobenzamide is sourced from PubChem (CID 61119189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).