3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione

C14H17FN4O2S3 — CID 25490539

IUPAC3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione
SMILESCN(Cn1nc(Nc2ccc(F)cc2)sc1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17FN4O2S3/c1-18(12-6-7-24(20,21)8-12)9-19-14(22)23-13(17-19)16-11-4-2-10(15)3-5-11/h2-5,12H,6-9H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyOKNLTVOLVQTNAJ-LBPRGKRZSA-N
MW388.52 g/mol
LogP2.63
Rot. Bonds5

About 3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione

3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione (PubChem CID 25490539) has the molecular formula C14H17FN4O2S3 and a molecular weight of 388.52 g/mol. Its IUPAC name is 3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione
PubChem CID25490539
Molecular FormulaC14H17FN4O2S3
Molecular Weight388.52 g/mol
Exact Mass388.05
IUPAC Name3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione
SMILESCN(Cn1nc(Nc2ccc(F)cc2)sc1=S)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H17FN4O2S3/c1-18(12-6-7-24(20,21)8-12)9-19-14(22)23-13(17-19)16-11-4-2-10(15)3-5-11/h2-5,12H,6-9H2,1H3,(H,16,17)/t12-/m0/s1
InChIKeyOKNLTVOLVQTNAJ-LBPRGKRZSA-N
XLogP2.63
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[[(1,1-dioxothiolan-3-yl)-ethylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione
CID 45355123
5-N-(1,1-dioxothiolan-3-yl)-5-N-ethyl-3-N-(4-fluorophenyl)-1,2,4-triazine-3,5-diamine
CID 112956729
(3S)-N-[[5-(4-fluorophenyl)tetrazol-2-yl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 34483312
5-N-(1,1-dioxothiolan-3-yl)-3-N-(4-fluorophenyl)-5-N-methyl-1,2,4-triazine-3,5-diamine
CID 112955136
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926
1-(dimethylamino)-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-fluorophenyl)thiourea
CID 9283990
2-[[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]methyl]-4,5-bis(4-fluorophenyl)-1,2,4-triazole-3-thione
CID 25355576
N-(1,1-dioxothiolan-3-yl)-3-(4-fluoroanilino)-N-methylpropanamide
CID 109026637
2-[[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-4-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 25328626
N-(1,1-dioxothiolan-3-yl)-5-(4-fluoroanilino)-N-methylpyridine-3-carboxamide
CID 109237368
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 17459153
3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
CID 34482247

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione?
The IUPAC name of 3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione (CID 25490539) is 3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione is CN(Cn1nc(Nc2ccc(F)cc2)sc1=S)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione?
The InChIKey is OKNLTVOLVQTNAJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17FN4O2S3/c1-18(12-6-7-24(20,21)8-12)9-19-14(22)23-13(17-19)16-11-4-2-10(15)3-5-11/h2-5,12H,6-9H2,1H3,(H,16,17)/t12-/m0/s1.
What are the key properties of 3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione?
3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione has a molecular weight of 388.52 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]methyl]-5-(4-fluoroanilino)-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 25490539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).