4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylpiperazine-1-carbothioamide

C16H20N4OS2 — CID 1447656

IUPAC4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1
InChIInChI=1S/C16H20N4OS2/c1-17-15(22)19-6-8-20(9-7-19)16-18-14(11-23-16)12-4-3-5-13(10-12)21-2/h3-5,10-11H,6-9H2,1-2H3,(H,17,22)
InChIKeyYNVFOTQXPWEHNK-UHFFFAOYSA-N
MW348.50 g/mol
LogP2.44
Rot. Bonds3

About 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylpiperazine-1-carbothioamide

4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylpiperazine-1-carbothioamide (PubChem CID 1447656) has the molecular formula C16H20N4OS2 and a molecular weight of 348.50 g/mol. Its IUPAC name is 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylpiperazine-1-carbothioamide
PubChem CID1447656
Molecular FormulaC16H20N4OS2
Molecular Weight348.50 g/mol
Exact Mass348.11
IUPAC Name4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1
InChIInChI=1S/C16H20N4OS2/c1-17-15(22)19-6-8-20(9-7-19)16-18-14(11-23-16)12-4-3-5-13(10-12)21-2/h3-5,10-11H,6-9H2,1-2H3,(H,17,22)
InChIKeyYNVFOTQXPWEHNK-UHFFFAOYSA-N
XLogP2.44
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.50
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylpiperazine-1-carbothioamide?
The IUPAC name of 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylpiperazine-1-carbothioamide (CID 1447656) is 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylpiperazine-1-carbothioamide is CNC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1.
What is the InChIKey of 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylpiperazine-1-carbothioamide?
The InChIKey is YNVFOTQXPWEHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS2/c1-17-15(22)19-6-8-20(9-7-19)16-18-14(11-23-16)12-4-3-5-13(10-12)21-2/h3-5,10-11H,6-9H2,1-2H3,(H,17,22).
What are the key properties of 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylpiperazine-1-carbothioamide?
4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylpiperazine-1-carbothioamide has a molecular weight of 348.50 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 1447656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).