(3R)-N-benzyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine

C15H19N3O2S2 — CID 125179031

IUPAC(3R)-N-benzyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCc1nnc(CN(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)s1
InChIInChI=1S/C15H19N3O2S2/c1-12-16-17-15(21-12)10-18(9-13-5-3-2-4-6-13)14-7-8-22(19,20)11-14/h2-6,14H,7-11H2,1H3/t14-/m1/s1
InChIKeyVFLZGVKLVMCDPZ-CQSZACIVSA-N
MW337.47 g/mol
LogP2.04
Rot. Bonds5

About (3R)-N-benzyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine

(3R)-N-benzyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 125179031) has the molecular formula C15H19N3O2S2 and a molecular weight of 337.47 g/mol. Its IUPAC name is (3R)-N-benzyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3R)-N-benzyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID125179031
Molecular FormulaC15H19N3O2S2
Molecular Weight337.47 g/mol
Exact Mass337.09
IUPAC Name(3R)-N-benzyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine
SMILESCc1nnc(CN(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)s1
InChIInChI=1S/C15H19N3O2S2/c1-12-16-17-15(21-12)10-18(9-13-5-3-2-4-6-13)14-7-8-22(19,20)11-14/h2-6,14H,7-11H2,1H3/t14-/m1/s1
InChIKeyVFLZGVKLVMCDPZ-CQSZACIVSA-N
XLogP2.04
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-N-benzyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine with MolForge

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Related Compounds

(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370823
(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820
5-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-N,N-dimethylpyridin-2-amine
CID 99942006
1-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-N-(2-phenylethyl)piperidin-4-amine
CID 56889639
(3S)-N-benzyl-N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
CID 99935508
(3R)-N-benzyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
CID 94458530
(3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 93463712
(3S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 94394020
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
2-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazole-3-thione
CID 31941989
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,5-dimethylfuran-3-carboxamide
CID 8833901

Frequently Asked Questions

What is the IUPAC name of (3R)-N-benzyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3R)-N-benzyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine (CID 125179031) is (3R)-N-benzyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3R)-N-benzyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3R)-N-benzyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine is Cc1nnc(CN(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)s1.
What is the InChIKey of (3R)-N-benzyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is VFLZGVKLVMCDPZ-CQSZACIVSA-N. The full InChI is InChI=1S/C15H19N3O2S2/c1-12-16-17-15(21-12)10-18(9-13-5-3-2-4-6-13)14-7-8-22(19,20)11-14/h2-6,14H,7-11H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-N-benzyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine?
(3R)-N-benzyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 337.47 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-benzyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 125179031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).