N-(1-naphthalen-1-ylethyl)-1,1-dioxothian-4-amine

C17H21NO2S — CID 43511636

IUPACN-(1-naphthalen-1-ylethyl)-1,1-dioxothian-4-amine
SMILESCC(NC1CCS(=O)(=O)CC1)c1cccc2ccccc12
InChIInChI=1S/C17H21NO2S/c1-13(18-15-9-11-21(19,20)12-10-15)16-8-4-6-14-5-2-3-7-17(14)16/h2-8,13,15,18H,9-12H2,1H3
InChIKeyDPCFBTOYTDACQF-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.07
Rot. Bonds3

About N-(1-naphthalen-1-ylethyl)-1,1-dioxothian-4-amine

N-(1-naphthalen-1-ylethyl)-1,1-dioxothian-4-amine (PubChem CID 43511636) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is N-(1-naphthalen-1-ylethyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(1-naphthalen-1-ylethyl)-1,1-dioxothian-4-amine
PubChem CID43511636
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC NameN-(1-naphthalen-1-ylethyl)-1,1-dioxothian-4-amine
SMILESCC(NC1CCS(=O)(=O)CC1)c1cccc2ccccc12
InChIInChI=1S/C17H21NO2S/c1-13(18-15-9-11-21(19,20)12-10-15)16-8-4-6-14-5-2-3-7-17(14)16/h2-8,13,15,18H,9-12H2,1H3
InChIKeyDPCFBTOYTDACQF-UHFFFAOYSA-N
XLogP3.07
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-naphthalen-1-ylethyl)-1,1-dioxothiolan-3-amine
CID 43177589
N-(1-naphthalen-1-ylethyl)cyclopropanamine
CID 16775384
molecular hydrogen;N-[(1R)-1-naphthalen-1-ylethyl]cyclohexanamine
CID 143807841
N-[(1R)-1-naphthalen-1-ylethyl]azetidin-3-amine
CID 58973497
(3R)-N-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-3-amine;dihydrochloride
CID 67407230
N-[(1R)-1-naphthalen-1-ylethyl]-3-phenylcyclobutan-1-amine
CID 158787446
N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43177596
(3S,5R)-5-methyl-N-(1-naphthalen-1-ylethyl)pyrrolidin-3-amine
CID 156776321
(4-methylpiperazin-1-yl)-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclobutyl]methanone
CID 59617429
N-[(1R)-1-(4-chlorophenyl)ethyl]-1,1-dioxothian-4-amine
CID 81352385
1,1-dioxo-N-(1-pyridin-2-ylethyl)thian-4-amine
CID 43511597
4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]benzoic acid
CID 59617339

Frequently Asked Questions

What is the IUPAC name of N-(1-naphthalen-1-ylethyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(1-naphthalen-1-ylethyl)-1,1-dioxothian-4-amine (CID 43511636) is N-(1-naphthalen-1-ylethyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(1-naphthalen-1-ylethyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(1-naphthalen-1-ylethyl)-1,1-dioxothian-4-amine is CC(NC1CCS(=O)(=O)CC1)c1cccc2ccccc12.
What is the InChIKey of N-(1-naphthalen-1-ylethyl)-1,1-dioxothian-4-amine?
The InChIKey is DPCFBTOYTDACQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-13(18-15-9-11-21(19,20)12-10-15)16-8-4-6-14-5-2-3-7-17(14)16/h2-8,13,15,18H,9-12H2,1H3.
What are the key properties of N-(1-naphthalen-1-ylethyl)-1,1-dioxothian-4-amine?
N-(1-naphthalen-1-ylethyl)-1,1-dioxothian-4-amine has a molecular weight of 303.43 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-naphthalen-1-ylethyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 43511636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).