[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-piperidin-1-ylmethanone

C16H19N3OS2 — CID 2187510

IUPAC[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(-n2c(N)c(C(=O)N3CCCCC3)sc2=S)cc1
InChIInChI=1S/C16H19N3OS2/c1-11-5-7-12(8-6-11)19-14(17)13(22-16(19)21)15(20)18-9-3-2-4-10-18/h5-8H,2-4,9-10,17H2,1H3
InChIKeyBFXQLVOIGMTRRF-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.79
Rot. Bonds2

About [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-piperidin-1-ylmethanone

[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-piperidin-1-ylmethanone (PubChem CID 2187510) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
PubChem CID2187510
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Name[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
SMILESCc1ccc(-n2c(N)c(C(=O)N3CCCCC3)sc2=S)cc1
InChIInChI=1S/C16H19N3OS2/c1-11-5-7-12(8-6-11)19-14(17)13(22-16(19)21)15(20)18-9-3-2-4-10-18/h5-8H,2-4,9-10,17H2,1H3
InChIKeyBFXQLVOIGMTRRF-UHFFFAOYSA-N
XLogP3.79
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-Thiazolidinone, 5-[[4-(diethylamino)phenyl]methylene]-2-thioxo-
CID 3034543
Piperidine, 1-((4-amino-2,3-dihydro-3-phenyl-2-thioxo-5-thiazolyl)carbonyl)-
CID 866378
Morpholine, 4-((4-amino-2,3-dihydro-3-(4-methylphenyl)-2-thioxo-5-thiazolyl)carbonyl)-
CID 891289
4-Thiazolidinone, 5-((4-(diethylamino)phenyl)methylene)-2-thioxo-
CID 1237173
5-(4-Diethylaminobenzylidene)rhodanine
CID 1237172
(5E)-5-(1-ethyl-2(1H)-quinolinylidene)-3-propyl-2-thioxo-1,3-thiazolidin-4-one
CID 3124665
3,5-diphenyl-2-thioxo-2,3,5,6-tetrahydro[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one
CID 2860217
Morpholine, 4-((4-amino-2,3-dihydro-3-(2-methylphenyl)-2-thioxo-5-thiazolyl)carbonyl)-
CID 3044319
3-Allyl-4-amino-N-(4-methylphenyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 752653
4-Amino-3-(4-methylphenyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
CID 660533
4-amino-5-[(4-methyl-1-piperazinyl)carbonyl]-3-phenyl-1,3-thiazole-2(3H)-thione
CID 889170
[4-Amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 889983

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-piperidin-1-ylmethanone (CID 2187510) is [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-piperidin-1-ylmethanone is Cc1ccc(-n2c(N)c(C(=O)N3CCCCC3)sc2=S)cc1.
What is the InChIKey of [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
The InChIKey is BFXQLVOIGMTRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2/c1-11-5-7-12(8-6-11)19-14(17)13(22-16(19)21)15(20)18-9-3-2-4-10-18/h5-8H,2-4,9-10,17H2,1H3.
What are the key properties of [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-piperidin-1-ylmethanone?
[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-piperidin-1-ylmethanone has a molecular weight of 333.48 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 2187510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).