N-[1-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-4-amine

C17H27NO2S — CID 43511667

IUPACN-[1-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-4-amine
SMILESCCc1ccc(C(NC2CCS(=O)(=O)CC2)C(C)C)cc1
InChIInChI=1S/C17H27NO2S/c1-4-14-5-7-15(8-6-14)17(13(2)3)18-16-9-11-21(19,20)12-10-16/h5-8,13,16-18H,4,9-12H2,1-3H3
InChIKeyPITIZRJWJIKOEK-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.11
Rot. Bonds5

About N-[1-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-4-amine

N-[1-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-4-amine (PubChem CID 43511667) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is N-[1-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[1-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-4-amine
PubChem CID43511667
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC NameN-[1-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-4-amine
SMILESCCc1ccc(C(NC2CCS(=O)(=O)CC2)C(C)C)cc1
InChIInChI=1S/C17H27NO2S/c1-4-14-5-7-15(8-6-14)17(13(2)3)18-16-9-11-21(19,20)12-10-16/h5-8,13,16-18H,4,9-12H2,1-3H3
InChIKeyPITIZRJWJIKOEK-UHFFFAOYSA-N
XLogP3.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-ethylphenyl)-2-methylpropyl]oxolan-3-amine
CID 119164778
N-(4-ethylphenyl)-1,1-dioxothian-4-amine
CID 43511548
4-[[2-methyl-1-(4-propylphenyl)propyl]amino]cyclohexane-1-carboxylic acid
CID 122031119
N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine
CID 81352385
N-[1-(4-bromophenyl)-2-methylpropyl]cyclopropanamine
CID 83693837
4-[[2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]amino]cyclohexane-1-carboxylic acid
CID 122030055
N-[1-(4-ethylphenyl)propyl]-1,1-dioxothian-3-amine
CID 63923514
1-(4-ethylphenyl)-2-methyl-N-[(1-methylpiperidin-4-yl)methyl]propan-1-amine
CID 62654329
(2S)-N-[1-(4-ethylphenyl)-2-methylpropyl]pyrrolidine-2-carboxamide
CID 61273456
N-[(1,1-dioxothian-4-yl)methyl]-1-(4-methoxyphenyl)-2-methylpropan-1-amine
CID 102561070
[2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)ethyl]hydrazine
CID 105292845
2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine
CID 105121790

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[1-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-4-amine (CID 43511667) is N-[1-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[1-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[1-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-4-amine is CCc1ccc(C(NC2CCS(=O)(=O)CC2)C(C)C)cc1.
What is the InChIKey of N-[1-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-4-amine?
The InChIKey is PITIZRJWJIKOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-4-14-5-7-15(8-6-14)17(13(2)3)18-16-9-11-21(19,20)12-10-16/h5-8,13,16-18H,4,9-12H2,1-3H3.
What are the key properties of N-[1-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-4-amine?
N-[1-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-4-amine has a molecular weight of 309.48 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-ethylphenyl)-2-methylpropyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 43511667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).