N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide

C14H18F2N2S2 — CID 2372693

IUPACN-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide
SMILESFC(F)Sc1ccc(NC(=S)N2CCCCCC2)cc1
InChIInChI=1S/C14H18F2N2S2/c15-13(16)20-12-7-5-11(6-8-12)17-14(19)18-9-3-1-2-4-10-18/h5-8,13H,1-4,9-10H2,(H,17,19)
InChIKeyIEGWVNNVLREEDW-UHFFFAOYSA-N
MW316.44 g/mol
LogP4.57
Rot. Bonds3

About N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide

N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide (PubChem CID 2372693) has the molecular formula C14H18F2N2S2 and a molecular weight of 316.44 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide
PubChem CID2372693
Molecular FormulaC14H18F2N2S2
Molecular Weight316.44 g/mol
Exact Mass316.09
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide
SMILESFC(F)Sc1ccc(NC(=S)N2CCCCCC2)cc1
InChIInChI=1S/C14H18F2N2S2/c15-13(16)20-12-7-5-11(6-8-12)17-14(19)18-9-3-1-2-4-10-18/h5-8,13H,1-4,9-10H2,(H,17,19)
InChIKeyIEGWVNNVLREEDW-UHFFFAOYSA-N
XLogP4.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(difluoromethylsulfanyl)phenyl]azocane-1-carbothioamide
CID 2450932
N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide
CID 8620460
ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate
CID 8626453
(2R)-N-[4-(difluoromethylsulfanyl)phenyl]-2-ethylpiperidine-1-carbothioamide
CID 2372905
1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide
CID 43076499
N-tert-butyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9213695
N-[1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperidin-4-yl]-2-fluorobenzamide
CID 43076626
N-(4-ethylphenyl)azocane-1-carbothioamide
CID 2545029
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
1-cyclopentyl-3-[4-(difluoromethylsulfanyl)phenyl]thiourea
CID 2373414
4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 47031736
1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]thiourea
CID 8657168

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide (CID 2372693) is N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide is FC(F)Sc1ccc(NC(=S)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide?
The InChIKey is IEGWVNNVLREEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2S2/c15-13(16)20-12-7-5-11(6-8-12)17-14(19)18-9-3-1-2-4-10-18/h5-8,13H,1-4,9-10H2,(H,17,19).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide?
N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide has a molecular weight of 316.44 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide is sourced from PubChem (CID 2372693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).