N-(1,3-benzodioxol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide

C18H21N3O2S2 — CID 5175978

IUPACN-(1,3-benzodioxol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide
SMILESS=C(Nc1ccc2c(c1)OCO2)N1CCN(CCc2cccs2)CC1
InChIInChI=1S/C18H21N3O2S2/c24-18(19-14-3-4-16-17(12-14)23-13-22-16)21-9-7-20(8-10-21)6-5-15-2-1-11-25-15/h1-4,11-12H,5-10,13H2,(H,19,24)
InChIKeyQIZYPUDAAAJAHZ-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.03
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide

N-(1,3-benzodioxol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide (PubChem CID 5175978) has the molecular formula C18H21N3O2S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide
PubChem CID5175978
Molecular FormulaC18H21N3O2S2
Molecular Weight375.52 g/mol
Exact Mass375.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide
SMILESS=C(Nc1ccc2c(c1)OCO2)N1CCN(CCc2cccs2)CC1
InChIInChI=1S/C18H21N3O2S2/c24-18(19-14-3-4-16-17(12-14)23-13-22-16)21-9-7-20(8-10-21)6-5-15-2-1-11-25-15/h1-4,11-12H,5-10,13H2,(H,19,24)
InChIKeyQIZYPUDAAAJAHZ-UHFFFAOYSA-N
XLogP3.03
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide
CID 978175
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 2260888
N-[2-(4-chlorophenyl)ethyl]-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide
CID 3742317
N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide
CID 1295709
N-(1,3-benzodioxol-5-yl)-1-(3-thiophen-2-ylpropanoyl)piperidine-4-carboxamide
CID 41411099
N-(3-chloro-4-methylphenyl)-4-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 3717878
N-(4-iodophenyl)-4-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 23824710
4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 94478472
1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 970506
N-(cyclopropylmethyl)-N-[1-(2-thiophen-2-ylethyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 24732030
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbothioamide
CID 23967245
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 17375162

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide (CID 5175978) is N-(1,3-benzodioxol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide is S=C(Nc1ccc2c(c1)OCO2)N1CCN(CCc2cccs2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide?
The InChIKey is QIZYPUDAAAJAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S2/c24-18(19-14-3-4-16-17(12-14)23-13-22-16)21-9-7-20(8-10-21)6-5-15-2-1-11-25-15/h1-4,11-12H,5-10,13H2,(H,19,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide?
N-(1,3-benzodioxol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide has a molecular weight of 375.52 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 5175978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).