N-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine

C17H27NO2S — CID 63923883

IUPACN-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine
SMILESCCCCc1ccc(C(C)NC2CCCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H27NO2S/c1-3-4-6-15-8-10-16(11-9-15)14(2)18-17-7-5-12-21(19,20)13-17/h8-11,14,17-18H,3-7,12-13H2,1-2H3
InChIKeyXHZSCBJTLDMSQF-UHFFFAOYSA-N
MW309.48 g/mol
LogP3.26
Rot. Bonds6

About N-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine

N-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine (PubChem CID 63923883) has the molecular formula C17H27NO2S and a molecular weight of 309.48 g/mol. Its IUPAC name is N-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine
PubChem CID63923883
Molecular FormulaC17H27NO2S
Molecular Weight309.48 g/mol
Exact Mass309.18
IUPAC NameN-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine
SMILESCCCCc1ccc(C(C)NC2CCCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H27NO2S/c1-3-4-6-15-8-10-16(11-9-15)14(2)18-17-7-5-12-21(19,20)13-17/h8-11,14,17-18H,3-7,12-13H2,1-2H3
InChIKeyXHZSCBJTLDMSQF-UHFFFAOYSA-N
XLogP3.26
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-butylphenyl)ethyl]-1-methylpiperidin-4-amine
CID 43373316
2-[4-[1-[(1,1-dioxothian-3-yl)amino]ethyl]phenoxy]acetonitrile
CID 63922916
N-[1-(4-ethylphenyl)propyl]-1,1-dioxothian-3-amine
CID 63923514
N-heptan-2-yl-1,1-dioxothian-3-amine
CID 63911252
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine
CID 63909902
N-[(1S)-1-(3-bromophenyl)ethyl]-1,1-dioxothian-3-amine
CID 81382661
(3R)-1,1-dioxo-N-propan-2-ylthian-3-amine
CID 176810874
N-[1-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxothian-3-amine
CID 63924686
N-[1-(2,6-difluorophenyl)ethyl]-1,1-dioxothian-3-amine
CID 63922629
1-(4-butylphenyl)-N-(2-cyclopentylethyl)ethanamine
CID 63450221
1-(4-butylphenyl)-N'-cyclohexylmethanediamine
CID 175117275
(3S)-N-[(1S)-1-[4-(difluoromethylsulfanyl)phenyl]ethyl]-1,1-dioxothiolan-3-amine
CID 97229340

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine (CID 63923883) is N-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine is CCCCc1ccc(C(C)NC2CCCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine?
The InChIKey is XHZSCBJTLDMSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-3-4-6-15-8-10-16(11-9-15)14(2)18-17-7-5-12-21(19,20)13-17/h8-11,14,17-18H,3-7,12-13H2,1-2H3.
What are the key properties of N-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine?
N-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine has a molecular weight of 309.48 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-butylphenyl)ethyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63923883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).