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

C19H21N3O2S — CID 2260888

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H21N3O2S/c25-19(20-16-4-2-1-3-5-16)22-10-8-21(9-11-22)13-15-6-7-17-18(12-15)24-14-23-17/h1-7,12H,8-11,13-14H2,(H,20,25)
InChIKeyMKNKIEVDDRZTOD-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.93
Rot. Bonds3

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

4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide (PubChem CID 2260888) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
PubChem CID2260888
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
SMILESS=C(Nc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H21N3O2S/c25-19(20-16-4-2-1-3-5-16)22-10-8-21(9-11-22)13-15-6-7-17-18(12-15)24-14-23-17/h1-7,12H,8-11,13-14H2,(H,20,25)
InChIKeyMKNKIEVDDRZTOD-UHFFFAOYSA-N
XLogP2.93
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide
CID 1295709
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxo-N-phenylpropanamide
CID 108950404
4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 1190097
1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-3-phenylurea
CID 37165637
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
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide
CID 3570763
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide
CID 1079402
N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide
CID 978175
N-(4-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
CID 100569882

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide (CID 2260888) is 4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide is S=C(Nc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide?
The InChIKey is MKNKIEVDDRZTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c25-19(20-16-4-2-1-3-5-16)22-10-8-21(9-11-22)13-15-6-7-17-18(12-15)24-14-23-17/h1-7,12H,8-11,13-14H2,(H,20,25).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide has a molecular weight of 355.46 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 2260888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).