(4S,6R)-N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide

C18H27N3O2S — CID 46988821

IUPAC(4S,6R)-N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
SMILESCCc1ccccc1OCCCN(C)C(=O)[C@@H]1C[C@@H](C)NC(=S)N1
InChIInChI=1S/C18H27N3O2S/c1-4-14-8-5-6-9-16(14)23-11-7-10-21(3)17(22)15-12-13(2)19-18(24)20-15/h5-6,8-9,13,15H,4,7,10-12H2,1-3H3,(H2,19,20,24)/t13-,15+/m1/s1
InChIKeyQMSNXBYWIYAQLN-HIFRSBDPSA-N
MW349.50 g/mol
LogP2.10
Rot. Bonds7

About (4S,6R)-N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide

(4S,6R)-N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide (PubChem CID 46988821) has the molecular formula C18H27N3O2S and a molecular weight of 349.50 g/mol. Its IUPAC name is (4S,6R)-N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name(4S,6R)-N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
PubChem CID46988821
Molecular FormulaC18H27N3O2S
Molecular Weight349.50 g/mol
Exact Mass349.18
IUPAC Name(4S,6R)-N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide
SMILESCCc1ccccc1OCCCN(C)C(=O)[C@@H]1C[C@@H](C)NC(=S)N1
InChIInChI=1S/C18H27N3O2S/c1-4-14-8-5-6-9-16(14)23-11-7-10-21(3)17(22)15-12-13(2)19-18(24)20-15/h5-6,8-9,13,15H,4,7,10-12H2,1-3H3,(H2,19,20,24)/t13-,15+/m1/s1
InChIKeyQMSNXBYWIYAQLN-HIFRSBDPSA-N
XLogP2.10
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-2-carboxamide
CID 119298328
N-methyl-N-[3-(2-methylphenoxy)propyl]-2-oxoimidazolidine-4-carboxamide
CID 71877849
N-(3-aminopropyl)-3-(2-ethylphenoxy)-N-methylpropanamide
CID 43254471
6-amino-N-[3-(2-ethylphenoxy)propyl]-N-methylhexanamide
CID 142014071
(2S)-N-[2-(2-chlorophenoxy)ethyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119695444
N,2-dimethyl-N-(3-phenoxypropyl)piperidine-4-carboxamide
CID 106739374
4-(2-ethylphenoxy)butanamide
CID 82040636
(1S,3S,4S)-3-amino-4-hydroxy-N-[3-(2-methoxyphenoxy)propyl]-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 155937908
N-[3-(2-ethylphenoxy)propyl]-N,2,4-trimethylpyrimidine-5-carboxamide
CID 46991835
(2S,4S)-N,2-dimethyl-N-[2-(2-methylphenoxy)ethyl]piperidine-4-carboxamide
CID 120618998
N-[2-(2-methoxyphenoxy)ethyl]-N-methylpiperidine-4-carboxamide;hydrochloride
CID 119294048
1-butanoyl-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide
CID 55898192

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide?
The IUPAC name of (4S,6R)-N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide (CID 46988821) is (4S,6R)-N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide.
What is the SMILES notation for (4S,6R)-N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide?
The canonical SMILES for (4S,6R)-N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide is CCc1ccccc1OCCCN(C)C(=O)[C@@H]1C[C@@H](C)NC(=S)N1.
What is the InChIKey of (4S,6R)-N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide?
The InChIKey is QMSNXBYWIYAQLN-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H27N3O2S/c1-4-14-8-5-6-9-16(14)23-11-7-10-21(3)17(22)15-12-13(2)19-18(24)20-15/h5-6,8-9,13,15H,4,7,10-12H2,1-3H3,(H2,19,20,24)/t13-,15+/m1/s1.
What are the key properties of (4S,6R)-N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide?
(4S,6R)-N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-N-[3-(2-ethylphenoxy)propyl]-N,6-dimethyl-2-sulfanylidene-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 46988821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).