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

C17H24FN3OS — CID 4591607

IUPACN-(2-fluorophenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide
SMILESCC1CC(C)(C)NC(=S)N1CCCC(=O)Nc1ccccc1F
InChIInChI=1S/C17H24FN3OS/c1-12-11-17(2,3)20-16(23)21(12)10-6-9-15(22)19-14-8-5-4-7-13(14)18/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyWCPDRYKBJXGLCQ-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.29
Rot. Bonds5

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

N-(2-fluorophenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide (PubChem CID 4591607) has the molecular formula C17H24FN3OS and a molecular weight of 337.46 g/mol. Its IUPAC name is N-(2-fluorophenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide
PubChem CID4591607
Molecular FormulaC17H24FN3OS
Molecular Weight337.46 g/mol
Exact Mass337.16
IUPAC NameN-(2-fluorophenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide
SMILESCC1CC(C)(C)NC(=S)N1CCCC(=O)Nc1ccccc1F
InChIInChI=1S/C17H24FN3OS/c1-12-11-17(2,3)20-16(23)21(12)10-6-9-15(22)19-14-8-5-4-7-13(14)18/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,19,22)(H,20,23)
InChIKeyWCPDRYKBJXGLCQ-UHFFFAOYSA-N
XLogP3.29
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluorophenyl)-3-(3-methylpiperidin-1-yl)propanamide
CID 3145276
N'-(3-fluorophenyl)-N-(1-isopropylpiperidin-4-yl)-N-(3-methylbutyl)thiourea
CID 3624177
N-(2,3-dimethylphenyl)-4-(4,4,6-trimethyl-2-thioxotetrahydropyrimidin-1(2H)-yl)butanamide
CID 4388615
N-(4-methylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide
CID 4388618
1-{[(4-Fluorophenyl)amino]thioxomethyl}-4-piperidylpiperidine-4-carboxamide
CID 1323207
1-(4-Fluorophenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783214
1-(3-Fluorophenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783218
1-(2-Fluorophenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49783219
Piperidine-1,3-dicarboxylic acid 3-sec-butylamide 1-[(4-fluoro-phenyl)-amide]
CID 646179
Piperidine-1,3-dicarboxylic acid 3-cyclopropylamide 1-[(4-fluoro-phenyl)-amide]
CID 654837
N-(4-fluorophenyl)-4-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinecarbothioamide
CID 973628
1-(4-Fluorophenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 2164631

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide?
The IUPAC name of N-(2-fluorophenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide (CID 4591607) is N-(2-fluorophenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide.
What is the SMILES notation for N-(2-fluorophenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide?
The canonical SMILES for N-(2-fluorophenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide is CC1CC(C)(C)NC(=S)N1CCCC(=O)Nc1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide?
The InChIKey is WCPDRYKBJXGLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3OS/c1-12-11-17(2,3)20-16(23)21(12)10-6-9-15(22)19-14-8-5-4-7-13(14)18/h4-5,7-8,12H,6,9-11H2,1-3H3,(H,19,22)(H,20,23).
What are the key properties of N-(2-fluorophenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide?
N-(2-fluorophenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide has a molecular weight of 337.46 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide is sourced from PubChem (CID 4591607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).