N-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide

C19H20ClN3O2S — CID 8626881

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide
SMILESS=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C19H20ClN3O2S/c20-15-3-1-2-4-16(15)22-7-9-23(10-8-22)19(26)21-12-14-5-6-17-18(11-14)25-13-24-17/h1-6,11H,7-10,12-13H2,(H,21,26)
InChIKeyWBBQSVBDWWABSN-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.27
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide (PubChem CID 8626881) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide
PubChem CID8626881
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide
SMILESS=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C19H20ClN3O2S/c20-15-3-1-2-4-16(15)22-7-9-23(10-8-22)19(26)21-12-14-5-6-17-18(11-14)25-13-24-17/h1-6,11H,7-10,12-13H2,(H,21,26)
InChIKeyWBBQSVBDWWABSN-UHFFFAOYSA-N
XLogP3.27
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.27
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-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 3857692
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 9326599
4-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-1-carboxamide
CID 27537986
2-[4-(1,3-benzodioxol-5-ylmethylcarbamothioyl)piperazin-1-yl]-N-methyl-N-phenylacetamide
CID 74227686
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-N'-methylpiperazine-1-carboximidamide
CID 111149038
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
N-(1,3-benzodioxol-5-ylmethyl)-4-(4-chloro-2-methylphenyl)piperazine-1-carboxamide
CID 113108277
(4aS,8aS)-N-(1,3-benzodioxol-5-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724710
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113108282
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide
CID 40789924
4-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 17374145

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide (CID 8626881) is N-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide is S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide?
The InChIKey is WBBQSVBDWWABSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c20-15-3-1-2-4-16(15)22-7-9-23(10-8-22)19(26)21-12-14-5-6-17-18(11-14)25-13-24-17/h1-6,11H,7-10,12-13H2,(H,21,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide has a molecular weight of 389.91 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8626881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).