1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine

C16H19NO2S — CID 47158148

IUPAC1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine
SMILESO=S1(=O)CCC(CNCc2cccc3ccccc23)C1
InChIInChI=1S/C16H19NO2S/c18-20(19)9-8-13(12-20)10-17-11-15-6-3-5-14-4-1-2-7-16(14)15/h1-7,13,17H,8-12H2
InChIKeyZMPCELSHKQANIG-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.36
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine

1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine (PubChem CID 47158148) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine
PubChem CID47158148
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine
SMILESO=S1(=O)CCC(CNCc2cccc3ccccc23)C1
InChIInChI=1S/C16H19NO2S/c18-20(19)9-8-13(12-20)10-17-11-15-6-3-5-14-4-1-2-7-16(14)15/h1-7,13,17H,8-12H2
InChIKeyZMPCELSHKQANIG-UHFFFAOYSA-N
XLogP2.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 60733465
1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one
CID 105087928
1-cyclobutyl-N-(naphthalen-1-ylmethyl)methanamine
CID 43298553
N-[(2-chloro-3-fluorophenyl)methyl]-1-(1,1-dioxothiolan-3-yl)methanamine
CID 112651888
N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
CID 27710322
3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 60733467
1-(1,1-dioxothiolan-3-yl)-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]methanamine
CID 61058402
1-(1,1-dioxothiolan-3-yl)-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine
CID 60732674
2-(1,1-dioxothiolan-3-yl)-1-naphthalen-1-ylethanol
CID 105092607
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9398093
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(2-methylphenyl)acetamide
CID 47156970
4-chloro-2-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 54915093

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine (CID 47158148) is 1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine is O=S1(=O)CCC(CNCc2cccc3ccccc23)C1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine?
The InChIKey is ZMPCELSHKQANIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c18-20(19)9-8-13(12-20)10-17-11-15-6-3-5-14-4-1-2-7-16(14)15/h1-7,13,17H,8-12H2.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine?
1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine has a molecular weight of 289.40 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-N-(naphthalen-1-ylmethyl)methanamine is sourced from PubChem (CID 47158148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).