3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione

C15H17ClFN3O3S2 — CID 9244116

IUPAC3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
SMILESCN(Cc1c(F)cccc1Cl)Cn1nc([C@@H]2CCS(=O)(=O)C2)oc1=S
InChIInChI=1S/C15H17ClFN3O3S2/c1-19(7-11-12(16)3-2-4-13(11)17)9-20-15(24)23-14(18-20)10-5-6-25(21,22)8-10/h2-4,10H,5-9H2,1H3/t10-/m1/s1
InChIKeyNDLGOGMBNMISBR-SNVBAGLBSA-N
MW405.90 g/mol
LogP2.99
Rot. Bonds5

About 3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione

3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione (PubChem CID 9244116) has the molecular formula C15H17ClFN3O3S2 and a molecular weight of 405.90 g/mol. Its IUPAC name is 3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
PubChem CID9244116
Molecular FormulaC15H17ClFN3O3S2
Molecular Weight405.90 g/mol
Exact Mass405.04
IUPAC Name3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
SMILESCN(Cc1c(F)cccc1Cl)Cn1nc([C@@H]2CCS(=O)(=O)C2)oc1=S
InChIInChI=1S/C15H17ClFN3O3S2/c1-19(7-11-12(16)3-2-4-13(11)17)9-20-15(24)23-14(18-20)10-5-6-25(21,22)8-10/h2-4,10H,5-9H2,1H3/t10-/m1/s1
InChIKeyNDLGOGMBNMISBR-SNVBAGLBSA-N
XLogP2.99
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3R)-1,1-dioxothiolan-3-yl]-3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 31381778
2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-4-cyclopropyl-5-methyl-1,2,4-triazole-3-thione
CID 9243957
[5-[(3R)-1,1-dioxothiolan-3-yl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 9241572
2-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole-3-thione
CID 18125918
3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9193466
2-[[(2,3-dichlorophenyl)methyl-methylamino]methyl]-5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
CID 55430122
N-[(2,6-dichlorophenyl)methyl]-1-[1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 8994602
5-(2-chlorophenyl)-3-[[[(3R)-1,1-dioxothiolan-3-yl]-propylamino]methyl]-1,3,4-oxadiazole-2-thione
CID 25488812
N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 35526649
1-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-N,N-dimethyl-6-sulfanylidenepyridine-3-sulfonamide
CID 32773339
5-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-3,6-dimethyl-1-benzofuran-2-carboxamide
CID 35343291
4-[(2-chloro-6-fluorophenyl)methyl-methylamino]cyclohexan-1-one
CID 79119937

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione (CID 9244116) is 3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione is CN(Cc1c(F)cccc1Cl)Cn1nc([C@@H]2CCS(=O)(=O)C2)oc1=S.
What is the InChIKey of 3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione?
The InChIKey is NDLGOGMBNMISBR-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17ClFN3O3S2/c1-19(7-11-12(16)3-2-4-13(11)17)9-20-15(24)23-14(18-20)10-5-6-25(21,22)8-10/h2-4,10H,5-9H2,1H3/t10-/m1/s1.
What are the key properties of 3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione?
3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione has a molecular weight of 405.90 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-chloro-6-fluorophenyl)methyl-methylamino]methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9244116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).