(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone

C15H18N4OS2 — CID 889170

IUPAC(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2sc(=S)n(-c3ccccc3)c2N)CC1
InChIInChI=1S/C15H18N4OS2/c1-17-7-9-18(10-8-17)14(20)12-13(16)19(15(21)22-12)11-5-3-2-4-6-11/h2-6H,7-10,16H2,1H3
InChIKeyXEANEUCWOMKWJS-UHFFFAOYSA-N
MW334.47 g/mol
LogP2.24
Rot. Bonds2

About (4-amino-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone

(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 889170) has the molecular formula C15H18N4OS2 and a molecular weight of 334.47 g/mol. Its IUPAC name is (4-amino-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID889170
Molecular FormulaC15H18N4OS2
Molecular Weight334.47 g/mol
Exact Mass334.09
IUPAC Name(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2sc(=S)n(-c3ccccc3)c2N)CC1
InChIInChI=1S/C15H18N4OS2/c1-17-7-9-18(10-8-17)14(20)12-13(16)19(15(21)22-12)11-5-3-2-4-6-11/h2-6H,7-10,16H2,1H3
InChIKeyXEANEUCWOMKWJS-UHFFFAOYSA-N
XLogP2.24
TPSA54.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_B(17)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Morpholine, 4-((4-amino-2,3-dihydro-3-phenyl-2-thioxo-5-thiazolyl)carbonyl)-
CID 866380
Piperidine, 1-((4-amino-2,3-dihydro-3-phenyl-2-thioxo-5-thiazolyl)carbonyl)-
CID 866378
2-(4-methyl-1-piperazinyl)-N-phenyl-2-thioxoacetamide
CID 2975948
4-amino-N-(2-fluorophenyl)-3-methyl-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 3769533
Piperidine, 1-((4-amino-2,3-dihydro-3-(4-methylphenyl)-2-thioxo-5-thiazolyl)carbonyl)-
CID 2187510
[4-Amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 889983
5-(1-methyl-2(1H)-pyridinylidene)-3-phenyl-2-thioxo-1,3-thiazolidin-4-one
CID 2259949
[4-Amino-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 3000187
N,N-diethyl-2-[(7-oxo-3-phenyl-2-thioxo-2,3,6,7-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-5-yl)thio]acetamide
CID 135468402
4-amino-N-methyl-3-phenyl-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 705086
2-(3-ethyl-5-methyl-7-oxo-2-thioxo-2,3-dihydrothiazolo[4,5-d]pyrimidin-6(7H)-yl)-N-phenylacetamide
CID 8070471
(5E)-3-ethyl-5-[(4-phenylpiperazin-1-yl)methylidene]-2-thioxo-1,3-thiazolidin-4-one
CID 664189

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (4-amino-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone (CID 889170) is (4-amino-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-amino-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (4-amino-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2sc(=S)n(-c3ccccc3)c2N)CC1.
What is the InChIKey of (4-amino-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is XEANEUCWOMKWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS2/c1-17-7-9-18(10-8-17)14(20)12-13(16)19(15(21)22-12)11-5-3-2-4-6-11/h2-6H,7-10,16H2,1H3.
What are the key properties of (4-amino-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone?
(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 334.47 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-phenyl-2-sulfanylidene-1,3-thiazol-5-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 889170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).