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

C16H20N4OS2 — CID 889983

IUPAC[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)cc1
InChIInChI=1S/C16H20N4OS2/c1-11-3-5-12(6-4-11)20-14(17)13(23-16(20)22)15(21)19-9-7-18(2)8-10-19/h3-6H,7-10,17H2,1-2H3
InChIKeyJDJIWCZWIJBATK-UHFFFAOYSA-N
MW348.50 g/mol
LogP2.55
Rot. Bonds2

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

[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 889983) has the molecular formula C16H20N4OS2 and a molecular weight of 348.50 g/mol. Its IUPAC name is [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID889983
Molecular FormulaC16H20N4OS2
Molecular Weight348.50 g/mol
Exact Mass348.11
IUPAC Name[4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCc1ccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)cc1
InChIInChI=1S/C16H20N4OS2/c1-11-3-5-12(6-4-11)20-14(17)13(23-16(20)22)15(21)19-9-7-18(2)8-10-19/h3-6H,7-10,17H2,1-2H3
InChIKeyJDJIWCZWIJBATK-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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Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 889983) is [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone is Cc1ccc(-n2c(N)c(C(=O)N3CCN(C)CC3)sc2=S)cc1.
What is the InChIKey of [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is JDJIWCZWIJBATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS2/c1-11-3-5-12(6-4-11)20-14(17)13(23-16(20)22)15(21)19-9-7-18(2)8-10-19/h3-6H,7-10,17H2,1-2H3.
What are the key properties of [4-amino-3-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone?
[4-amino-3-(4-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-(4-methylphenyl)-2-sulfanylidene-1,3-thiazol-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 889983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).