(Z)-3-amino-4-phenyl-1-sulfanylidene-1-(1,3-thiazinan-3-yl)but-3-en-2-one

C14H16N2OS2 — CID 142869078

IUPAC(Z)-3-amino-4-phenyl-1-sulfanylidene-1-(1,3-thiazinan-3-yl)but-3-en-2-one
SMILESN/C(=C\c1ccccc1)C(=O)C(=S)N1CCCSC1
InChIInChI=1S/C14H16N2OS2/c15-12(9-11-5-2-1-3-6-11)13(17)14(18)16-7-4-8-19-10-16/h1-3,5-6,9H,4,7-8,10,15H2/b12-9-
InChIKeyDOGSVKFEUWJQDR-XFXZXTDPSA-N
MW292.43 g/mol
LogP2.28
Rot. Bonds3

About (Z)-3-amino-4-phenyl-1-sulfanylidene-1-(1,3-thiazinan-3-yl)but-3-en-2-one

(Z)-3-amino-4-phenyl-1-sulfanylidene-1-(1,3-thiazinan-3-yl)but-3-en-2-one (PubChem CID 142869078) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is (Z)-3-amino-4-phenyl-1-sulfanylidene-1-(1,3-thiazinan-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-amino-4-phenyl-1-sulfanylidene-1-(1,3-thiazinan-3-yl)but-3-en-2-one
PubChem CID142869078
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name(Z)-3-amino-4-phenyl-1-sulfanylidene-1-(1,3-thiazinan-3-yl)but-3-en-2-one
SMILESN/C(=C\c1ccccc1)C(=O)C(=S)N1CCCSC1
InChIInChI=1S/C14H16N2OS2/c15-12(9-11-5-2-1-3-6-11)13(17)14(18)16-7-4-8-19-10-16/h1-3,5-6,9H,4,7-8,10,15H2/b12-9-
InChIKeyDOGSVKFEUWJQDR-XFXZXTDPSA-N
XLogP2.28
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,4-diamino-1,5-diphenylpenta-1,4-dien-3-one
CID 66616036
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1,3-thiazinane-3-carboxylic acid
CID 154025198
3-phenyl-2-piperidin-1-ylprop-2-enoic acid
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(E)-2-chloro-3-phenyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 909634
2-(1,4-thiazepan-4-yl)benzenecarbothioamide
CID 61419535
2-(1,4-thiazepane-4-carbonyl)benzoic acid
CID 61419510
(E)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208524
(Z)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208525
(2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid
CID 139610719
1-phenyl-2-pyrrolidin-1-yl-2-sulfanylideneethanone
CID 102205481
(3R)-1-[(Z)-2,3-diphenylprop-2-enoyl]piperidine-3-carboxylic acid
CID 92659285

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-4-phenyl-1-sulfanylidene-1-(1,3-thiazinan-3-yl)but-3-en-2-one?
The IUPAC name of (Z)-3-amino-4-phenyl-1-sulfanylidene-1-(1,3-thiazinan-3-yl)but-3-en-2-one (CID 142869078) is (Z)-3-amino-4-phenyl-1-sulfanylidene-1-(1,3-thiazinan-3-yl)but-3-en-2-one.
What is the SMILES notation for (Z)-3-amino-4-phenyl-1-sulfanylidene-1-(1,3-thiazinan-3-yl)but-3-en-2-one?
The canonical SMILES for (Z)-3-amino-4-phenyl-1-sulfanylidene-1-(1,3-thiazinan-3-yl)but-3-en-2-one is N/C(=C\c1ccccc1)C(=O)C(=S)N1CCCSC1.
What is the InChIKey of (Z)-3-amino-4-phenyl-1-sulfanylidene-1-(1,3-thiazinan-3-yl)but-3-en-2-one?
The InChIKey is DOGSVKFEUWJQDR-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H16N2OS2/c15-12(9-11-5-2-1-3-6-11)13(17)14(18)16-7-4-8-19-10-16/h1-3,5-6,9H,4,7-8,10,15H2/b12-9-.
What are the key properties of (Z)-3-amino-4-phenyl-1-sulfanylidene-1-(1,3-thiazinan-3-yl)but-3-en-2-one?
(Z)-3-amino-4-phenyl-1-sulfanylidene-1-(1,3-thiazinan-3-yl)but-3-en-2-one has a molecular weight of 292.43 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-4-phenyl-1-sulfanylidene-1-(1,3-thiazinan-3-yl)but-3-en-2-one is sourced from PubChem (CID 142869078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).