3-methyl-N-[1-(3-methylphenyl)ethyl]-1,1-dioxothiolan-3-amine

C14H21NO2S — CID 43780150

IUPAC3-methyl-N-[1-(3-methylphenyl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCc1cccc(C(C)NC2(C)CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21NO2S/c1-11-5-4-6-13(9-11)12(2)15-14(3)7-8-18(16,17)10-14/h4-6,9,12,15H,7-8,10H2,1-3H3
InChIKeyIVPZPTLHDOONDJ-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.22
Rot. Bonds3

About 3-methyl-N-[1-(3-methylphenyl)ethyl]-1,1-dioxothiolan-3-amine

3-methyl-N-[1-(3-methylphenyl)ethyl]-1,1-dioxothiolan-3-amine (PubChem CID 43780150) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 3-methyl-N-[1-(3-methylphenyl)ethyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name3-methyl-N-[1-(3-methylphenyl)ethyl]-1,1-dioxothiolan-3-amine
PubChem CID43780150
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name3-methyl-N-[1-(3-methylphenyl)ethyl]-1,1-dioxothiolan-3-amine
SMILESCc1cccc(C(C)NC2(C)CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21NO2S/c1-11-5-4-6-13(9-11)12(2)15-14(3)7-8-18(16,17)10-14/h4-6,9,12,15H,7-8,10H2,1-3H3
InChIKeyIVPZPTLHDOONDJ-UHFFFAOYSA-N
XLogP2.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-[1-(3-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43679681
5-[1-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethyl]benzene-1,3-diol
CID 107705503
2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-N-(3-methylphenyl)acetamide
CID 41411938
N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 115526152
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43679852
N-[1-[2-(difluoromethoxy)phenyl]ethyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43679916
N-[1-(5-ethylthiophen-2-yl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 61333762
4-[[(1S)-1-(3-methylphenyl)ethyl]amino]-1,1-dioxothiolan-3-ol
CID 81360358
[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 16527916
2-hydroxy-4-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 60716599
N-methoxy-1-(3-methylphenyl)ethanamine
CID 79039060
2-methyl-N-[(1S)-1-(3-methylphenyl)ethyl]piperidine-2-carboxamide
CID 104597062

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(3-methylphenyl)ethyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of 3-methyl-N-[1-(3-methylphenyl)ethyl]-1,1-dioxothiolan-3-amine (CID 43780150) is 3-methyl-N-[1-(3-methylphenyl)ethyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for 3-methyl-N-[1-(3-methylphenyl)ethyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for 3-methyl-N-[1-(3-methylphenyl)ethyl]-1,1-dioxothiolan-3-amine is Cc1cccc(C(C)NC2(C)CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-methyl-N-[1-(3-methylphenyl)ethyl]-1,1-dioxothiolan-3-amine?
The InChIKey is IVPZPTLHDOONDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11-5-4-6-13(9-11)12(2)15-14(3)7-8-18(16,17)10-14/h4-6,9,12,15H,7-8,10H2,1-3H3.
What are the key properties of 3-methyl-N-[1-(3-methylphenyl)ethyl]-1,1-dioxothiolan-3-amine?
3-methyl-N-[1-(3-methylphenyl)ethyl]-1,1-dioxothiolan-3-amine has a molecular weight of 267.39 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(3-methylphenyl)ethyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43780150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).