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

C17H22N4OS2 — CID 1447658

IUPACN-ethyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1
InChIInChI=1S/C17H22N4OS2/c1-3-18-16(23)20-7-9-21(10-8-20)17-19-15(12-24-17)13-5-4-6-14(11-13)22-2/h4-6,11-12H,3,7-10H2,1-2H3,(H,18,23)
InChIKeyGASXTRAPCWRQAH-UHFFFAOYSA-N
MW362.52 g/mol
LogP2.84
Rot. Bonds4

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

N-ethyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide (PubChem CID 1447658) has the molecular formula C17H22N4OS2 and a molecular weight of 362.52 g/mol. Its IUPAC name is N-ethyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
PubChem CID1447658
Molecular FormulaC17H22N4OS2
Molecular Weight362.52 g/mol
Exact Mass362.12
IUPAC NameN-ethyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1
InChIInChI=1S/C17H22N4OS2/c1-3-18-16(23)20-7-9-21(10-8-20)17-19-15(12-24-17)13-5-4-6-14(11-13)22-2/h4-6,11-12H,3,7-10H2,1-2H3,(H,18,23)
InChIKeyGASXTRAPCWRQAH-UHFFFAOYSA-N
XLogP2.84
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.84
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 N-ethyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The IUPAC name of N-ethyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide (CID 1447658) is N-ethyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-ethyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-ethyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide is CCNC(=S)N1CCN(c2nc(-c3cccc(OC)c3)cs2)CC1.
What is the InChIKey of N-ethyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The InChIKey is GASXTRAPCWRQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS2/c1-3-18-16(23)20-7-9-21(10-8-20)17-19-15(12-24-17)13-5-4-6-14(11-13)22-2/h4-6,11-12H,3,7-10H2,1-2H3,(H,18,23).
What are the key properties of N-ethyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
N-ethyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide has a molecular weight of 362.52 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 1447658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).