N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide

C25H26N4O2S — CID 1295709

IUPACN-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(Nc1ccc(Nc2ccccc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H26N4O2S/c32-25(27-22-9-7-21(8-10-22)26-20-4-2-1-3-5-20)29-14-12-28(13-15-29)17-19-6-11-23-24(16-19)31-18-30-23/h1-11,16,26H,12-15,17-18H2,(H,27,32)
InChIKeyFYCGLUBOEFOORB-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.67
Rot. Bonds5

About N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide

N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide (PubChem CID 1295709) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide
PubChem CID1295709
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC NameN-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide
SMILESS=C(Nc1ccc(Nc2ccccc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H26N4O2S/c32-25(27-22-9-7-21(8-10-22)26-20-4-2-1-3-5-20)29-14-12-28(13-15-29)17-19-6-11-23-24(16-19)31-18-30-23/h1-11,16,26H,12-15,17-18H2,(H,27,32)
InChIKeyFYCGLUBOEFOORB-UHFFFAOYSA-N
XLogP4.67
TPSA49.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 2260888
4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 1190097
N-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
CID 100569882
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxo-N-phenylpropanamide
CID 108950404
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea
CID 37165637
N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide
CID 978175
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 17263413
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanethione
CID 134106756
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 3192010
4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide
CID 3192015
N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide
CID 44902015
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide
CID 3570763

Frequently Asked Questions

What is the IUPAC name of N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide (CID 1295709) is N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide is S=C(Nc1ccc(Nc2ccccc2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is FYCGLUBOEFOORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c32-25(27-22-9-7-21(8-10-22)26-20-4-2-1-3-5-20)29-14-12-28(13-15-29)17-19-6-11-23-24(16-19)31-18-30-23/h1-11,16,26H,12-15,17-18H2,(H,27,32).
What are the key properties of N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide?
N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 446.58 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 1295709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).