(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine

C19H23NO2S — CID 129370823

IUPAC(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCc1ccc(CN(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H23NO2S/c1-16-7-9-18(10-8-16)14-20(13-17-5-3-2-4-6-17)19-11-12-23(21,22)15-19/h2-10,19H,11-15H2,1H3/t19-/m0/s1
InChIKeyDURZQJKQJZUHLW-IBGZPJMESA-N
MW329.47 g/mol
LogP3.18
Rot. Bonds5

About (3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine

(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine (PubChem CID 129370823) has the molecular formula C19H23NO2S and a molecular weight of 329.47 g/mol. Its IUPAC name is (3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
PubChem CID129370823
Molecular FormulaC19H23NO2S
Molecular Weight329.47 g/mol
Exact Mass329.14
IUPAC Name(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
SMILESCc1ccc(CN(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H23NO2S/c1-16-7-9-18(10-8-16)14-20(13-17-5-3-2-4-6-17)19-11-12-23(21,22)15-19/h2-10,19H,11-15H2,1H3/t19-/m0/s1
InChIKeyDURZQJKQJZUHLW-IBGZPJMESA-N
XLogP3.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(3R)-N-benzyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine
CID 125179031
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(4-methylphenoxy)acetamide
CID 4653805
(3S)-N-[(4-aminophenyl)methyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 93463712
(3R)-N-benzyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
CID 94458530
2-[2,3-dihydro-1H-inden-1-yl-[(4-methylphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 47056938
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-methylphenyl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 42279888
(3S)-N-benzyl-N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
CID 99935508
(3S)-N-[(2,3-difluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 35034403
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453
N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(3-propan-2-yloxyphenyl)methyl]thiolan-3-amine
CID 55831232

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine (CID 129370823) is (3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine is Cc1ccc(CN(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is DURZQJKQJZUHLW-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23NO2S/c1-16-7-9-18(10-8-16)14-20(13-17-5-3-2-4-6-17)19-11-12-23(21,22)15-19/h2-10,19H,11-15H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine?
(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 329.47 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 129370823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).