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

C16H20N4OS2 — CID 3000187

IUPAC[4-amino-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)c1
InChIInChI=1S/C16H20N4OS2/c1-11-4-3-5-12(10-11)20-14(17)13(23-16(20)22)15(21)19-8-6-18(2)7-9-19/h3-5,10H,6-9,17H2,1-2H3
InChIKeyMCFPJCQKKARTOZ-UHFFFAOYSA-N
MW348.50 g/mol
LogP2.55
Rot. Bonds2

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

[4-amino-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 3000187) has the molecular formula C16H20N4OS2 and a molecular weight of 348.50 g/mol. Its IUPAC name is [4-amino-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-amino-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID3000187
Molecular FormulaC16H20N4OS2
Molecular Weight348.50 g/mol
Exact Mass348.11
IUPAC Name[4-amino-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1cccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)c1
InChIInChI=1S/C16H20N4OS2/c1-11-4-3-5-12(10-11)20-14(17)13(23-16(20)22)15(21)19-8-6-18(2)7-9-19/h3-5,10H,6-9,17H2,1-2H3
InChIKeyMCFPJCQKKARTOZ-UHFFFAOYSA-N
XLogP2.55
TPSA54.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 52.55
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

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
(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
2,2,5,5-Tetramethyl-3-[4-(4-m-tolyl-piperazin-1-yl)-butyl]-thiazolidin-4-one
CID 10572440
2,2-Dimethyl-3-[4-(4-m-tolyl-piperazin-1-yl)-butyl]-thiazolidin-4-one
CID 10594773
5,5-Dimethyl-3-[4-(4-m-tolyl-piperazin-1-yl)-butyl]-thiazolidin-4-one
CID 10642355
3-[4-(4-m-Tolyl-piperazin-1-yl)-butyl]-thiazolidin-4-one
CID 10759099
Piperidine, 1-((4-amino-2,3-dihydro-3-(4-methylphenyl)-2-thioxo-5-thiazolyl)carbonyl)-
CID 2187510
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
3-Ethyl-5-(1-ethylquinolin-2(1H)-ylidene)-2-thioxothiazolidin-4-one
CID 1714949

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-amino-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 3000187) is [4-amino-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-amino-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-amino-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone is Cc1cccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)c1.
What is the InChIKey of [4-amino-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is MCFPJCQKKARTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS2/c1-11-4-3-5-12(10-11)20-14(17)13(23-16(20)22)15(21)19-8-6-18(2)7-9-19/h3-5,10H,6-9,17H2,1-2H3.
What are the key properties of [4-amino-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[4-amino-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 348.50 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(3-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 3000187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).