N-(2-amino-2-phenylethyl)-1,4-dithiane-2-carboxamide

C13H18N2OS2 — CID 119529464

IUPACN-(2-amino-2-phenylethyl)-1,4-dithiane-2-carboxamide
SMILESNC(CNC(=O)C1CSCCS1)c1ccccc1
InChIInChI=1S/C13H18N2OS2/c14-11(10-4-2-1-3-5-10)8-15-13(16)12-9-17-6-7-18-12/h1-5,11-12H,6-9,14H2,(H,15,16)
InChIKeyWKUNAAARVOOFHN-UHFFFAOYSA-N
MW282.43 g/mol
LogP1.65
Rot. Bonds4

About N-(2-amino-2-phenylethyl)-1,4-dithiane-2-carboxamide

N-(2-amino-2-phenylethyl)-1,4-dithiane-2-carboxamide (PubChem CID 119529464) has the molecular formula C13H18N2OS2 and a molecular weight of 282.43 g/mol. Its IUPAC name is N-(2-amino-2-phenylethyl)-1,4-dithiane-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-phenylethyl)-1,4-dithiane-2-carboxamide
PubChem CID119529464
Molecular FormulaC13H18N2OS2
Molecular Weight282.43 g/mol
Exact Mass282.09
IUPAC NameN-(2-amino-2-phenylethyl)-1,4-dithiane-2-carboxamide
SMILESNC(CNC(=O)C1CSCCS1)c1ccccc1
InChIInChI=1S/C13H18N2OS2/c14-11(10-4-2-1-3-5-10)8-15-13(16)12-9-17-6-7-18-12/h1-5,11-12H,6-9,14H2,(H,15,16)
InChIKeyWKUNAAARVOOFHN-UHFFFAOYSA-N
XLogP1.65
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-amino-2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 55177352
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isothiochromene-1-carboxamide;hydrochloride
CID 119529386
(2-amino-2-phenylethyl)carbamic acid
CID 66941802
N-(2-amino-2-phenylethyl)bicyclo[4.1.0]heptane-7-carboxamide
CID 81478648
N-(2-amino-2-phenylethyl)adamantane-2-carboxamide
CID 119528854
N-(2-amino-2-phenylethyl)-2-methylcyclopentane-1-carboxamide
CID 107180698
N-[2-(2-fluorophenoxy)-1-phenylethyl]-1,4-dithiane-2-carboxamide
CID 87004751
N-(2-chloro-2-phenylethyl)thiane-2-carboxamide
CID 113271386
N-(3-propan-2-ylphenyl)-1,4-dithiane-2-carboxamide
CID 112765567
N-[(2S)-2-amino-2-phenylethyl]-3-methylcyclohexane-1-carboxamide
CID 129071865
N-(2-amino-2-phenylethyl)-2-methyloxolane-3-carboxamide
CID 79760131
N-naphthalen-1-yl-1,4-dithiane-2-carboxamide
CID 112762776

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-phenylethyl)-1,4-dithiane-2-carboxamide?
The IUPAC name of N-(2-amino-2-phenylethyl)-1,4-dithiane-2-carboxamide (CID 119529464) is N-(2-amino-2-phenylethyl)-1,4-dithiane-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-phenylethyl)-1,4-dithiane-2-carboxamide?
The canonical SMILES for N-(2-amino-2-phenylethyl)-1,4-dithiane-2-carboxamide is NC(CNC(=O)C1CSCCS1)c1ccccc1.
What is the InChIKey of N-(2-amino-2-phenylethyl)-1,4-dithiane-2-carboxamide?
The InChIKey is WKUNAAARVOOFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS2/c14-11(10-4-2-1-3-5-10)8-15-13(16)12-9-17-6-7-18-12/h1-5,11-12H,6-9,14H2,(H,15,16).
What are the key properties of N-(2-amino-2-phenylethyl)-1,4-dithiane-2-carboxamide?
N-(2-amino-2-phenylethyl)-1,4-dithiane-2-carboxamide has a molecular weight of 282.43 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-phenylethyl)-1,4-dithiane-2-carboxamide is sourced from PubChem (CID 119529464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).