3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-2-yl]benzonitrile

C17H18N4OS2 — CID 161395318

IUPAC3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-2-yl]benzonitrile
SMILESC=S1(=O)C[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C(N)N1C
InChIInChI=1S/C17H18N4OS2/c1-17(11-24(3,22)21(2)16(19)20-17)15-8-7-14(23-15)13-6-4-5-12(9-13)10-18/h4-9H,3,11H2,1-2H3,(H2,19,20)/t17-,24?/m0/s1
InChIKeyPEZKMLPDCCYVLT-KEJDIYNNSA-N
MW358.49 g/mol
LogP2.39
Rot. Bonds2

About 3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-2-yl]benzonitrile

3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-2-yl]benzonitrile (PubChem CID 161395318) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-2-yl]benzonitrile
PubChem CID161395318
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC Name3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-2-yl]benzonitrile
SMILESC=S1(=O)C[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C(N)N1C
InChIInChI=1S/C17H18N4OS2/c1-17(11-24(3,22)21(2)16(19)20-17)15-8-7-14(23-15)13-6-4-5-12(9-13)10-18/h4-9H,3,11H2,1-2H3,(H2,19,20)/t17-,24?/m0/s1
InChIKeyPEZKMLPDCCYVLT-KEJDIYNNSA-N
XLogP2.39
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(3-fluorophenyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 75629884
(5S)-5-[3-chloro-5-[3-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 162244481
3-[5-[(5S)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]thiophen-3-yl]benzonitrile;3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 159661702
(5S)-5-[5-[5-(2-aminoethynyl)-3-pyridinyl]-3-bromothiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 161327116
(5S)-5-(3-chloro-5-pyrimidin-5-ylthiophen-2-yl)-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 158484930
3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 59387262
(5S)-5-[3-chloro-5-(7-chloro-1H-indol-2-yl)thiophen-2-yl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 157430745
3-[5-[(4S)-2-amino-1,4-dimethyl-5-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enyl]-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 70135726
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile
CID 59387424
(5R)-5-[3-(5-chloro-3-pyridinyl)phenyl]-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-3-amine
CID 162172789
3-[5-[2-amino-5-[4-(1-cyanocyclobutyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 70131501
3-[5-[(6S)-2-amino-5-[4-(difluoromethoxy)phenyl]-3,6-dimethyl-4,5-dihydropyrimidin-6-yl]thiophen-2-yl]benzonitrile
CID 70130912

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-2-yl]benzonitrile?
The IUPAC name of 3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-2-yl]benzonitrile (CID 161395318) is 3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-2-yl]benzonitrile is C=S1(=O)C[C@@](C)(c2ccc(-c3cccc(C#N)c3)s2)N=C(N)N1C.
What is the InChIKey of 3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-2-yl]benzonitrile?
The InChIKey is PEZKMLPDCCYVLT-KEJDIYNNSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-17(11-24(3,22)21(2)16(19)20-17)15-8-7-14(23-15)13-6-4-5-12(9-13)10-18/h4-9H,3,11H2,1-2H3,(H2,19,20)/t17-,24?/m0/s1.
What are the key properties of 3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-2-yl]benzonitrile?
3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-2-yl]benzonitrile has a molecular weight of 358.49 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5S)-3-amino-2,5-dimethyl-1-methylidene-1-oxo-6H-1,2,4-thiadiazin-5-yl]thiophen-2-yl]benzonitrile is sourced from PubChem (CID 161395318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).