N-tert-butyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide

C18H27F2N4OS2+ — CID 9213695

IUPACN-tert-butyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide
SMILESCC(C)(C)NC(=O)C[NH+]1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C18H26F2N4OS2/c1-18(2,3)22-15(25)12-23-8-10-24(11-9-23)17(26)21-13-4-6-14(7-5-13)27-16(19)20/h4-7,16H,8-12H2,1-3H3,(H,21,26)(H,22,25)/p+1
InChIKeyHXMGBLKFSPZBPY-UHFFFAOYSA-O
MW417.57 g/mol
LogP1.81
Rot. Bonds5

About N-tert-butyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide

N-tert-butyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide (PubChem CID 9213695) has the molecular formula C18H27F2N4OS2+ and a molecular weight of 417.57 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide
PubChem CID9213695
Molecular FormulaC18H27F2N4OS2+
Molecular Weight417.57 g/mol
Exact Mass417.16
IUPAC NameN-tert-butyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide
SMILESCC(C)(C)NC(=O)C[NH+]1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1
InChIInChI=1S/C18H26F2N4OS2/c1-18(2,3)22-15(25)12-23-8-10-24(11-9-23)17(26)21-13-4-6-14(7-5-13)27-16(19)20/h4-7,16H,8-12H2,1-3H3,(H,21,26)(H,22,25)/p+1
InChIKeyHXMGBLKFSPZBPY-UHFFFAOYSA-O
XLogP1.81
TPSA48.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[4-[(4-propan-2-ylphenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9213693
ethyl 4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazine-1-carboxylate
CID 8626453
N-[4-(difluoromethylsulfanyl)phenyl]azocane-1-carbothioamide
CID 2450932
N-[4-(difluoromethylsulfanyl)phenyl]azepane-1-carbothioamide
CID 2372693
N-[4-(difluoromethylsulfanyl)phenyl]morpholine-4-carbothioamide
CID 8620460
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 8756660
methyl 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 2442356
N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide
CID 9213724
1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]-N-pentylpiperidine-4-carboxamide
CID 43076499
N-[4-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 112759140
1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134223
N-[1-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperidin-4-yl]-2-fluorobenzamide
CID 43076626

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide (CID 9213695) is N-tert-butyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide is CC(C)(C)NC(=O)C[NH+]1CCN(C(=S)Nc2ccc(SC(F)F)cc2)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide?
The InChIKey is HXMGBLKFSPZBPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26F2N4OS2/c1-18(2,3)22-15(25)12-23-8-10-24(11-9-23)17(26)21-13-4-6-14(7-5-13)27-16(19)20/h4-7,16H,8-12H2,1-3H3,(H,21,26)(H,22,25)/p+1.
What are the key properties of N-tert-butyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide?
N-tert-butyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide has a molecular weight of 417.57 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[[4-(difluoromethylsulfanyl)phenyl]carbamothioyl]piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9213695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).