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

C19H29N3OS — CID 4591606

IUPACN-(4-ethylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide
SMILESCCc1ccc(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)cc1
InChIInChI=1S/C19H29N3OS/c1-5-15-8-10-16(11-9-15)20-17(23)7-6-12-22-14(2)13-19(3,4)21-18(22)24/h8-11,14H,5-7,12-13H2,1-4H3,(H,20,23)(H,21,24)
InChIKeySGKKPTPWLFVGJO-UHFFFAOYSA-N
MW347.53 g/mol
LogP3.71
Rot. Bonds6

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

N-(4-ethylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide (PubChem CID 4591606) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is N-(4-ethylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide
PubChem CID4591606
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC NameN-(4-ethylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide
SMILESCCc1ccc(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)cc1
InChIInChI=1S/C19H29N3OS/c1-5-15-8-10-16(11-9-15)20-17(23)7-6-12-22-14(2)13-19(3,4)21-18(22)24/h8-11,14H,5-7,12-13H2,1-4H3,(H,20,23)(H,21,24)
InChIKeySGKKPTPWLFVGJO-UHFFFAOYSA-N
XLogP3.71
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 53.71
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-(4-propan-2-ylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide
CID 4146087
N-(3-methylphenyl)-4-[(6S)-4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl]butanamide
CID 92653280
N-(4-methylphenyl)-2-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)acetamide
CID 3149642
3-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)propanoic acid
CID 46736091
4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-ethylphenyl)butanamide
CID 17033900
N-(4-ethylphenyl)-4,4-dimethyl-2-sulfanylideneimidazolidine-1-carboxamide
CID 134118818
N-(4-ethylphenyl)-6-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)hexanamide
CID 17034025
N-(4-ethylphenyl)-3-(2-methyl-2,3-dihydroindol-1-yl)propanamide
CID 109036323
4-(4-ethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 19173503
ethyl 5-(4-ethylanilino)-5-oxopentanoate
CID 91711023
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-(4-ethylphenyl)acetamide
CID 8899824
3-(4-acetylpiperazin-1-yl)-N-(4-ethylphenyl)propanamide
CID 109018341

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide?
The IUPAC name of N-(4-ethylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide (CID 4591606) is N-(4-ethylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide.
What is the SMILES notation for N-(4-ethylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide?
The canonical SMILES for N-(4-ethylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide is CCc1ccc(NC(=O)CCCN2C(=S)NC(C)(C)CC2C)cc1.
What is the InChIKey of N-(4-ethylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide?
The InChIKey is SGKKPTPWLFVGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-5-15-8-10-16(11-9-15)20-17(23)7-6-12-22-14(2)13-19(3,4)21-18(22)24/h8-11,14H,5-7,12-13H2,1-4H3,(H,20,23)(H,21,24).
What are the key properties of N-(4-ethylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide?
N-(4-ethylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide has a molecular weight of 347.53 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butanamide is sourced from PubChem (CID 4591606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).