N-benzyl-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide

C18H27N3OS — CID 4591614

IUPACN-benzyl-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide
SMILESCC1CC(C)(C)NC(=S)N1CCCC(=O)NCc1ccccc1
InChIInChI=1S/C18H27N3OS/c1-14-12-18(2,3)20-17(23)21(14)11-7-10-16(22)19-13-15-8-5-4-6-9-15/h4-6,8-9,14H,7,10-13H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyIMNAUIOQBUCRLU-UHFFFAOYSA-N
MW333.50 g/mol
LogP2.83
Rot. Bonds6

About N-benzyl-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide

N-benzyl-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide (PubChem CID 4591614) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is N-benzyl-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide.

Molecular Properties

Compound NameN-benzyl-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide
PubChem CID4591614
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC NameN-benzyl-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide
SMILESCC1CC(C)(C)NC(=S)N1CCCC(=O)NCc1ccccc1
InChIInChI=1S/C18H27N3OS/c1-14-12-18(2,3)20-17(23)21(14)11-7-10-16(22)19-13-15-8-5-4-6-9-15/h4-6,8-9,14H,7,10-13H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyIMNAUIOQBUCRLU-UHFFFAOYSA-N
XLogP2.83
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 ≤ 52.83
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-benzyl-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide?
The IUPAC name of N-benzyl-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide (CID 4591614) is N-benzyl-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide.
What is the SMILES notation for N-benzyl-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide?
The canonical SMILES for N-benzyl-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide is CC1CC(C)(C)NC(=S)N1CCCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide?
The InChIKey is IMNAUIOQBUCRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-14-12-18(2,3)20-17(23)21(14)11-7-10-16(22)19-13-15-8-5-4-6-9-15/h4-6,8-9,14H,7,10-13H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of N-benzyl-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide?
N-benzyl-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide has a molecular weight of 333.50 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide is sourced from PubChem (CID 4591614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).