N-[1-(4-ethylphenyl)propyl]-1,1-dioxothian-3-amine

C16H25NO2S — CID 63923514

IUPACN-[1-(4-ethylphenyl)propyl]-1,1-dioxothian-3-amine
SMILESCCc1ccc(C(CC)NC2CCCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H25NO2S/c1-3-13-7-9-14(10-8-13)16(4-2)17-15-6-5-11-20(18,19)12-15/h7-10,15-17H,3-6,11-12H2,1-2H3
InChIKeyITNNULWEQCAWIN-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.87
Rot. Bonds5

About N-[1-(4-ethylphenyl)propyl]-1,1-dioxothian-3-amine

N-[1-(4-ethylphenyl)propyl]-1,1-dioxothian-3-amine (PubChem CID 63923514) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is N-[1-(4-ethylphenyl)propyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[1-(4-ethylphenyl)propyl]-1,1-dioxothian-3-amine
PubChem CID63923514
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC NameN-[1-(4-ethylphenyl)propyl]-1,1-dioxothian-3-amine
SMILESCCc1ccc(C(CC)NC2CCCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H25NO2S/c1-3-13-7-9-14(10-8-13)16(4-2)17-15-6-5-11-20(18,19)12-15/h7-10,15-17H,3-6,11-12H2,1-2H3
InChIKeyITNNULWEQCAWIN-UHFFFAOYSA-N
XLogP2.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-fluorophenyl)propyl]-1,1-dioxothian-3-amine
CID 114871597
N-[1-(4-methylphenyl)propyl]-1,1-dioxothiolan-3-amine
CID 43177616
N-[1-(3-bromophenyl)propyl]-1,1-dioxothian-3-amine
CID 63922699
N-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine
CID 63923883
3-[(1,1-dioxothian-3-yl)amino]-3-phenylpropanenitrile
CID 63923333
N-[1-(4-ethylphenyl)propyl]-3,5-dimethylcyclohexan-1-amine
CID 64732839
2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethanamine
CID 105121790
[2-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)ethyl]hydrazine
CID 105292845
(3R)-1,1-dioxo-N-propan-2-ylthian-3-amine
CID 176810874
N-cyclopropyl-1-(4-ethylphenyl)ethane-1,2-diamine
CID 62070851
N-[1-(4-chlorophenyl)propyl]cyclopentanamine
CID 43102155
N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-3-amine
CID 115901614

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-ethylphenyl)propyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[1-(4-ethylphenyl)propyl]-1,1-dioxothian-3-amine (CID 63923514) is N-[1-(4-ethylphenyl)propyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[1-(4-ethylphenyl)propyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[1-(4-ethylphenyl)propyl]-1,1-dioxothian-3-amine is CCc1ccc(C(CC)NC2CCCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[1-(4-ethylphenyl)propyl]-1,1-dioxothian-3-amine?
The InChIKey is ITNNULWEQCAWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-3-13-7-9-14(10-8-13)16(4-2)17-15-6-5-11-20(18,19)12-15/h7-10,15-17H,3-6,11-12H2,1-2H3.
What are the key properties of N-[1-(4-ethylphenyl)propyl]-1,1-dioxothian-3-amine?
N-[1-(4-ethylphenyl)propyl]-1,1-dioxothian-3-amine has a molecular weight of 295.45 g/mol, XLogP of 2.87, 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)propyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63923514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).