N-(2,4-difluorophenyl)azepane-1-carbothioamide

C13H16F2N2S — CID 19654117

IUPACN-(2,4-difluorophenyl)azepane-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCCCCC2)c(F)c1
InChIInChI=1S/C13H16F2N2S/c14-10-5-6-12(11(15)9-10)16-13(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8H2,(H,16,18)
InChIKeyAOXWTDSQAVGBCO-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.54
Rot. Bonds1

About N-(2,4-difluorophenyl)azepane-1-carbothioamide

N-(2,4-difluorophenyl)azepane-1-carbothioamide (PubChem CID 19654117) has the molecular formula C13H16F2N2S and a molecular weight of 270.35 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)azepane-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)azepane-1-carbothioamide
PubChem CID19654117
Molecular FormulaC13H16F2N2S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC NameN-(2,4-difluorophenyl)azepane-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCCCCC2)c(F)c1
InChIInChI=1S/C13H16F2N2S/c14-10-5-6-12(11(15)9-10)16-13(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8H2,(H,16,18)
InChIKeyAOXWTDSQAVGBCO-UHFFFAOYSA-N
XLogP3.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-difluorophenyl)morpholine-4-carbothioamide
CID 4604894
N-(2,4-difluorophenyl)-2-oxo-2-pyrrolidin-1-ylacetamide
CID 47109120
N-(2,4-difluorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 2957705
4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide
CID 19654594
[2-(2,4-difluoroanilino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 7607052
N-(2,4-difluorophenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 2204665
4-(azepane-1-carbonyl)-N-(2,4-difluorophenyl)benzamide
CID 109049185
methyl 1-[(2,4-difluorophenyl)carbamoyl]piperidine-3-carboxylate
CID 78915679
N-(2,4-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-carbothioamide
CID 2211175
N-(2,4-difluorophenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51272463
2-(2,4-difluoroanilino)-1-piperidin-1-ylethanone
CID 28582835
N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 19653683

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)azepane-1-carbothioamide?
The IUPAC name of N-(2,4-difluorophenyl)azepane-1-carbothioamide (CID 19654117) is N-(2,4-difluorophenyl)azepane-1-carbothioamide.
What is the SMILES notation for N-(2,4-difluorophenyl)azepane-1-carbothioamide?
The canonical SMILES for N-(2,4-difluorophenyl)azepane-1-carbothioamide is Fc1ccc(NC(=S)N2CCCCCC2)c(F)c1.
What is the InChIKey of N-(2,4-difluorophenyl)azepane-1-carbothioamide?
The InChIKey is AOXWTDSQAVGBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2S/c14-10-5-6-12(11(15)9-10)16-13(18)17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8H2,(H,16,18).
What are the key properties of N-(2,4-difluorophenyl)azepane-1-carbothioamide?
N-(2,4-difluorophenyl)azepane-1-carbothioamide has a molecular weight of 270.35 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)azepane-1-carbothioamide is sourced from PubChem (CID 19654117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).