N-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine

C16H26N2O2S — CID 62427604

IUPACN-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine
SMILESCC(C)NCc1cccc(CN(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C16H26N2O2S/c1-13(2)17-10-14-5-4-6-15(9-14)11-18(3)16-7-8-21(19,20)12-16/h4-6,9,13,16-17H,7-8,10-12H2,1-3H3
InChIKeyUPYZKBYNFFXYIL-UHFFFAOYSA-N
MW310.46 g/mol
LogP1.80
Rot. Bonds6

About N-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine

N-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine (PubChem CID 62427604) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is N-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine
PubChem CID62427604
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC NameN-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine
SMILESCC(C)NCc1cccc(CN(C)C2CCS(=O)(=O)C2)c1
InChIInChI=1S/C16H26N2O2S/c1-13(2)17-10-14-5-4-6-15(9-14)11-18(3)16-7-8-21(19,20)12-16/h4-6,9,13,16-17H,7-8,10-12H2,1-3H3
InChIKeyUPYZKBYNFFXYIL-UHFFFAOYSA-N
XLogP1.80
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine with MolForge

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Related Compounds

N,4-dimethyl-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]cyclohexan-1-amine
CID 62411782
N-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648979
N-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 81147444
3-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzenecarbothioamide
CID 43648754
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-[(propan-2-ylamino)methyl]pyridin-2-amine
CID 62282100
(3R)-N-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 99937969
(3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine
CID 129429996
N-methyl-1,1-dioxo-N-(quinolin-6-ylmethyl)thiolan-3-amine
CID 46981762
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 102769896
N-[(3-bromo-4-methoxyphenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 60669797
N-[[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]methyl]propan-2-amine
CID 62436952
4-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]benzonitrile
CID 43410411

Frequently Asked Questions

What is the IUPAC name of N-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine?
The IUPAC name of N-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine (CID 62427604) is N-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine.
What is the SMILES notation for N-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine?
The canonical SMILES for N-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine is CC(C)NCc1cccc(CN(C)C2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine?
The InChIKey is UPYZKBYNFFXYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-13(2)17-10-14-5-4-6-15(9-14)11-18(3)16-7-8-21(19,20)12-16/h4-6,9,13,16-17H,7-8,10-12H2,1-3H3.
What are the key properties of N-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine?
N-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine has a molecular weight of 310.46 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1,1-dioxo-N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]thiolan-3-amine is sourced from PubChem (CID 62427604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).