N-(naphthalen-1-ylmethyl)-1,3-dithietan-2-imine

C13H11NS2 — CID 21453277

IUPACN-(naphthalen-1-ylmethyl)-1,3-dithietan-2-imine
SMILESc1ccc2c(CN=C3SCS3)cccc2c1
InChIInChI=1S/C13H11NS2/c1-2-7-12-10(4-1)5-3-6-11(12)8-14-13-15-9-16-13/h1-7H,8-9H2
InChIKeyMKELKXWMMOMIBK-UHFFFAOYSA-N
MW245.37 g/mol
LogP4.13
Rot. Bonds2

About N-(naphthalen-1-ylmethyl)-1,3-dithietan-2-imine

N-(naphthalen-1-ylmethyl)-1,3-dithietan-2-imine (PubChem CID 21453277) has the molecular formula C13H11NS2 and a molecular weight of 245.37 g/mol. Its IUPAC name is N-(naphthalen-1-ylmethyl)-1,3-dithietan-2-imine.

Molecular Properties

Compound NameN-(naphthalen-1-ylmethyl)-1,3-dithietan-2-imine
PubChem CID21453277
Molecular FormulaC13H11NS2
Molecular Weight245.37 g/mol
Exact Mass245.03
IUPAC NameN-(naphthalen-1-ylmethyl)-1,3-dithietan-2-imine
SMILESc1ccc2c(CN=C3SCS3)cccc2c1
InChIInChI=1S/C13H11NS2/c1-2-7-12-10(4-1)5-3-6-11(12)8-14-13-15-9-16-13/h1-7H,8-9H2
InChIKeyMKELKXWMMOMIBK-UHFFFAOYSA-N
XLogP4.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(naphthalen-1-ylmethyl)-4-propan-2-yl-1,3-thiazolidin-2-imine
CID 136871766
CID 66760372
CID 66760372
4-(naphthalen-1-ylmethyl)thiomorpholine
CID 791354
CID 57419547
CID 57419547
azane;1-ethylnaphthalene
CID 19048185
bis(naphthalen-1-ylmethyl)azanium
CID 4663788
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
1-ethylnaphthalene;pyrene
CID 174849884
3-(naphthalen-1-ylmethyl)-1,3-thiazinan-2-one
CID 101352614
1-(2-naphthalen-1-ylethyl)cyclopropan-1-amine
CID 23106129
2-methylpropan-2-amine;naphthalen-1-ylmethanamine
CID 142317452
sodium;1-ethylnaphthalene;hydride
CID 174300793

Frequently Asked Questions

What is the IUPAC name of N-(naphthalen-1-ylmethyl)-1,3-dithietan-2-imine?
The IUPAC name of N-(naphthalen-1-ylmethyl)-1,3-dithietan-2-imine (CID 21453277) is N-(naphthalen-1-ylmethyl)-1,3-dithietan-2-imine.
What is the SMILES notation for N-(naphthalen-1-ylmethyl)-1,3-dithietan-2-imine?
The canonical SMILES for N-(naphthalen-1-ylmethyl)-1,3-dithietan-2-imine is c1ccc2c(CN=C3SCS3)cccc2c1.
What is the InChIKey of N-(naphthalen-1-ylmethyl)-1,3-dithietan-2-imine?
The InChIKey is MKELKXWMMOMIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NS2/c1-2-7-12-10(4-1)5-3-6-11(12)8-14-13-15-9-16-13/h1-7H,8-9H2.
What are the key properties of N-(naphthalen-1-ylmethyl)-1,3-dithietan-2-imine?
N-(naphthalen-1-ylmethyl)-1,3-dithietan-2-imine has a molecular weight of 245.37 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(naphthalen-1-ylmethyl)-1,3-dithietan-2-imine is sourced from PubChem (CID 21453277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).