1-benzyl-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine

C16H24N2O2S — CID 43615007

IUPAC1-benzyl-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine
SMILESO=S1(=O)CCC(NC2CCN(Cc3ccccc3)C2)CC1
InChIInChI=1S/C16H24N2O2S/c19-21(20)10-7-15(8-11-21)17-16-6-9-18(13-16)12-14-4-2-1-3-5-14/h1-5,15-17H,6-13H2
InChIKeyFYSGFSARQKOFJW-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.43
Rot. Bonds4

About 1-benzyl-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine

1-benzyl-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine (PubChem CID 43615007) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-benzyl-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name1-benzyl-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine
PubChem CID43615007
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-benzyl-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine
SMILESO=S1(=O)CCC(NC2CCN(Cc3ccccc3)C2)CC1
InChIInChI=1S/C16H24N2O2S/c19-21(20)10-7-15(8-11-21)17-16-6-9-18(13-16)12-14-4-2-1-3-5-14/h1-5,15-17H,6-13H2
InChIKeyFYSGFSARQKOFJW-UHFFFAOYSA-N
XLogP1.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzylpyrrolidin-3-yl)-1-ethylpiperidin-4-amine
CID 43223634
1-benzyl-N-(4-methylcyclohexyl)pyrrolidin-3-amine
CID 43085353
N-(1-benzylpyrrolidin-3-yl)-1-methylazepan-4-amine
CID 65070074
1-benzyl-N-(2-bicyclo[2.2.1]heptanyl)pyrrolidin-3-amine
CID 61308788
1-benzyl-N-(thian-4-yl)piperidin-3-amine
CID 60761750
N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(6-chloropyridazin-3-yl)piperidin-4-amine
CID 95219570
(3R)-1-benzyl-N-(trifluoromethyl)pyrrolidin-3-amine
CID 71648802
1-benzyl-N-(2,6-dichlorophenyl)pyrrolidin-3-amine
CID 65469717
N-(1-benzylpyrrolidin-3-yl)benzenesulfonamide
CID 51169833
N-(1-benzylpyrrolidin-3-yl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752309
1-benzyl-N-(1-bicyclo[1.1.1]pentanyl)pyrrolidin-3-amine
CID 167503574
3-[4-(1-benzylpyrrolidin-3-yl)piperazin-1-yl]sulfonylthiolane 1,1-dioxide
CID 75440316

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine?
The IUPAC name of 1-benzyl-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine (CID 43615007) is 1-benzyl-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for 1-benzyl-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine?
The canonical SMILES for 1-benzyl-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine is O=S1(=O)CCC(NC2CCN(Cc3ccccc3)C2)CC1.
What is the InChIKey of 1-benzyl-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine?
The InChIKey is FYSGFSARQKOFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c19-21(20)10-7-15(8-11-21)17-16-6-9-18(13-16)12-14-4-2-1-3-5-14/h1-5,15-17H,6-13H2.
What are the key properties of 1-benzyl-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine?
1-benzyl-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine has a molecular weight of 308.45 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(1,1-dioxothian-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 43615007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).