N-(2-phenylethyl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide

C18H27N3OS — CID 4681625

IUPACN-(2-phenylethyl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide
SMILESCC1CC(C)(C)NC(=S)N1CCC(=O)NCCc1ccccc1
InChIInChI=1S/C18H27N3OS/c1-14-13-18(2,3)20-17(23)21(14)12-10-16(22)19-11-9-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyJXGJPFXWIYCROS-UHFFFAOYSA-N
MW333.50 g/mol
LogP2.48
Rot. Bonds6

About N-(2-phenylethyl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide

N-(2-phenylethyl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide (PubChem CID 4681625) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is N-(2-phenylethyl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide
PubChem CID4681625
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC NameN-(2-phenylethyl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide
SMILESCC1CC(C)(C)NC(=S)N1CCC(=O)NCCc1ccccc1
InChIInChI=1S/C18H27N3OS/c1-14-13-18(2,3)20-17(23)21(14)12-10-16(22)19-11-9-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyJXGJPFXWIYCROS-UHFFFAOYSA-N
XLogP2.48
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide?
The IUPAC name of N-(2-phenylethyl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide (CID 4681625) is N-(2-phenylethyl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide.
What is the SMILES notation for N-(2-phenylethyl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide?
The canonical SMILES for N-(2-phenylethyl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide is CC1CC(C)(C)NC(=S)N1CCC(=O)NCCc1ccccc1.
What is the InChIKey of N-(2-phenylethyl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide?
The InChIKey is JXGJPFXWIYCROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-14-13-18(2,3)20-17(23)21(14)12-10-16(22)19-11-9-15-7-5-4-6-8-15/h4-8,14H,9-13H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of N-(2-phenylethyl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide?
N-(2-phenylethyl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide has a molecular weight of 333.50 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanamide is sourced from PubChem (CID 4681625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).