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

C19H26N4OS2 — CID 1447661

IUPAC4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide
SMILESCOc1cccc(-c2csc(N3CCN(C(=S)NCC(C)C)CC3)n2)c1
InChIInChI=1S/C19H26N4OS2/c1-14(2)12-20-18(25)22-7-9-23(10-8-22)19-21-17(13-26-19)15-5-4-6-16(11-15)24-3/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,20,25)
InChIKeyFPOFNQBNKOEEEA-UHFFFAOYSA-N
MW390.58 g/mol
LogP3.47
Rot. Bonds5

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

4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide (PubChem CID 1447661) has the molecular formula C19H26N4OS2 and a molecular weight of 390.58 g/mol. Its IUPAC name is 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide
PubChem CID1447661
Molecular FormulaC19H26N4OS2
Molecular Weight390.58 g/mol
Exact Mass390.15
IUPAC Name4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide
SMILESCOc1cccc(-c2csc(N3CCN(C(=S)NCC(C)C)CC3)n2)c1
InChIInChI=1S/C19H26N4OS2/c1-14(2)12-20-18(25)22-7-9-23(10-8-22)19-21-17(13-26-19)15-5-4-6-16(11-15)24-3/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,20,25)
InChIKeyFPOFNQBNKOEEEA-UHFFFAOYSA-N
XLogP3.47
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.58
LogP ≤ 53.47
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-(2-methylpropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide (CID 1447661) is 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide is COc1cccc(-c2csc(N3CCN(C(=S)NCC(C)C)CC3)n2)c1.
What is the InChIKey of 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide?
The InChIKey is FPOFNQBNKOEEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS2/c1-14(2)12-20-18(25)22-7-9-23(10-8-22)19-21-17(13-26-19)15-5-4-6-16(11-15)24-3/h4-6,11,13-14H,7-10,12H2,1-3H3,(H,20,25).
What are the key properties of 4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide?
4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide has a molecular weight of 390.58 g/mol, XLogP of 3.47, 5 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-(2-methylpropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1447661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).