[(4S,5S)-4-(4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone

C16H19N3O3S — CID 2411564

IUPAC[(4S,5S)-4-(4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone
SMILESC=C1NC(=S)N[C@H](c2ccc(O)cc2)[C@@H]1C(=O)N1CCOCC1
InChIInChI=1S/C16H19N3O3S/c1-10-13(15(21)19-6-8-22-9-7-19)14(18-16(23)17-10)11-2-4-12(20)5-3-11/h2-5,13-14,20H,1,6-9H2,(H2,17,18,23)/t13-,14-/m1/s1
InChIKeyXTZZCFUXXCGQJU-ZIAGYGMSSA-N
MW333.41 g/mol
LogP0.90
Rot. Bonds2

About [(4S,5S)-4-(4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone

[(4S,5S)-4-(4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone (PubChem CID 2411564) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is [(4S,5S)-4-(4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(4S,5S)-4-(4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone
PubChem CID2411564
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name[(4S,5S)-4-(4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone
SMILESC=C1NC(=S)N[C@H](c2ccc(O)cc2)[C@@H]1C(=O)N1CCOCC1
InChIInChI=1S/C16H19N3O3S/c1-10-13(15(21)19-6-8-22-9-7-19)14(18-16(23)17-10)11-2-4-12(20)5-3-11/h2-5,13-14,20H,1,6-9H2,(H2,17,18,23)/t13-,14-/m1/s1
InChIKeyXTZZCFUXXCGQJU-ZIAGYGMSSA-N
XLogP0.90
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4R,5S)-4-(2,3-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone
CID 2416829
(4R,5S)-4-(2,4-dimethylphenyl)-6-methylidene-5-(morpholine-4-carbonyl)-1,3-diazinan-2-one
CID 2377246
(5R,6R)-4-methylidene-5-(morpholine-4-carbonyl)-6-[2-(trifluoromethyl)phenyl]-1,3-diazinan-2-one
CID 2377275
4-(3-hydroxyphenyl)-7,7-dimethyl-2-methylidene-3-(morpholine-4-carbonyl)-3,4,6,8-tetrahydro-1H-quinolin-5-one
CID 4052179
[(4R)-4-(4-tert-butylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 35693053
[(4R)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7799345
[(4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7797573
morpholin-4-yl-[(2R)-pyrrolidin-2-yl]methanone
CID 7175775
[4-(4-hydroxybenzoyl)piperazin-1-yl]-(oxan-4-yl)methanone
CID 36914707
[(4S)-6-methyl-4-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7859084
[(4S)-4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 7799709
pyrrolidin-2-yl(1,4,7-trioxa-10-azacyclododec-10-yl)methanone
CID 3095254

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-4-(4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(4S,5S)-4-(4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone (CID 2411564) is [(4S,5S)-4-(4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(4S,5S)-4-(4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(4S,5S)-4-(4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone is C=C1NC(=S)N[C@H](c2ccc(O)cc2)[C@@H]1C(=O)N1CCOCC1.
What is the InChIKey of [(4S,5S)-4-(4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone?
The InChIKey is XTZZCFUXXCGQJU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-10-13(15(21)19-6-8-22-9-7-19)14(18-16(23)17-10)11-2-4-12(20)5-3-11/h2-5,13-14,20H,1,6-9H2,(H2,17,18,23)/t13-,14-/m1/s1.
What are the key properties of [(4S,5S)-4-(4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone?
[(4S,5S)-4-(4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone has a molecular weight of 333.41 g/mol, XLogP of 0.90, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-4-(4-hydroxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 2411564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).