N-(4-propan-2-ylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide

C18H27N3OS — CID 4685800

IUPACN-(4-propan-2-ylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide
SMILESCC(C)c1ccc(NC(=O)CN2C(=S)NC(C)(C)CC2C)cc1
InChIInChI=1S/C18H27N3OS/c1-12(2)14-6-8-15(9-7-14)19-16(22)11-21-13(3)10-18(4,5)20-17(21)23/h6-9,12-13H,10-11H2,1-5H3,(H,19,22)(H,20,23)
InChIKeyJYXKYRCFQFNEGR-UHFFFAOYSA-N
MW333.50 g/mol
LogP3.50
Rot. Bonds4

About N-(4-propan-2-ylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide

N-(4-propan-2-ylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide (PubChem CID 4685800) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is N-(4-propan-2-ylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-propan-2-ylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide
PubChem CID4685800
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC NameN-(4-propan-2-ylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide
SMILESCC(C)c1ccc(NC(=O)CN2C(=S)NC(C)(C)CC2C)cc1
InChIInChI=1S/C18H27N3OS/c1-12(2)14-6-8-15(9-7-14)19-16(22)11-21-13(3)10-18(4,5)20-17(21)23/h6-9,12-13H,10-11H2,1-5H3,(H,19,22)(H,20,23)
InChIKeyJYXKYRCFQFNEGR-UHFFFAOYSA-N
XLogP3.50
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.50
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-(4-propan-2-ylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide?
The IUPAC name of N-(4-propan-2-ylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide (CID 4685800) is N-(4-propan-2-ylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide.
What is the SMILES notation for N-(4-propan-2-ylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide?
The canonical SMILES for N-(4-propan-2-ylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide is CC(C)c1ccc(NC(=O)CN2C(=S)NC(C)(C)CC2C)cc1.
What is the InChIKey of N-(4-propan-2-ylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide?
The InChIKey is JYXKYRCFQFNEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-12(2)14-6-8-15(9-7-14)19-16(22)11-21-13(3)10-18(4,5)20-17(21)23/h6-9,12-13H,10-11H2,1-5H3,(H,19,22)(H,20,23).
What are the key properties of N-(4-propan-2-ylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide?
N-(4-propan-2-ylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide has a molecular weight of 333.50 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-ylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide is sourced from PubChem (CID 4685800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).