4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylpiperazine-1-carbothioamide

C16H23N3O2S — CID 714646

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylpiperazine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H23N3O2S/c1-12(2)17-16(22)19-7-5-18(6-8-19)10-13-3-4-14-15(9-13)21-11-20-14/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,17,22)
InChIKeyVVUBDOYIKDJQIW-UHFFFAOYSA-N
MW321.45 g/mol
LogP1.82
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylpiperazine-1-carbothioamide

4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylpiperazine-1-carbothioamide (PubChem CID 714646) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylpiperazine-1-carbothioamide
PubChem CID714646
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylpiperazine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H23N3O2S/c1-12(2)17-16(22)19-7-5-18(6-8-19)10-13-3-4-14-15(9-13)21-11-20-14/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,17,22)
InChIKeyVVUBDOYIKDJQIW-UHFFFAOYSA-N
XLogP1.82
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 51.82
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

1-Piperonylpiperazine
CID 94426
Medibazine
CID 30974
(1,3-Dioxaindan-5-ylmethyl)(methyl)amine
CID 421238
Pifarnine
CID 6436032
N-(1,3-dioxaindan-5-ylmethyl)cyclopentanamine
CID 871518
2-(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-acetamide
CID 862174
1-(2H-1,3-Benzodioxol-5-yl)-N-((4-methylphenyl)methyl)methanamine
CID 2055175
4-(1,3-benzodioxol-5-ylmethyl)-N-benzyl-1-piperazinecarbothioamide
CID 1264336
Piperazine, 1-(3,4-methylenedioxybenzyl)-4-(3-phenylallyl)-, (E)-
CID 792793
Piperazine, 1-methyl-4-(3,4-methylenedioxybenzyl)-
CID 763198
(1,3-Dioxaindan-5-ylmethyl)(ethyl)amine
CID 225840
N-((1,3-dioxaindan-5-yl)methyl)cyclohexanamine
CID 408361

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylpiperazine-1-carbothioamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylpiperazine-1-carbothioamide (CID 714646) is 4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylpiperazine-1-carbothioamide is CC(C)NC(=S)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylpiperazine-1-carbothioamide?
The InChIKey is VVUBDOYIKDJQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-12(2)17-16(22)19-7-5-18(6-8-19)10-13-3-4-14-15(9-13)21-11-20-14/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,17,22).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylpiperazine-1-carbothioamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-propan-2-ylpiperazine-1-carbothioamide has a molecular weight of 321.45 g/mol, XLogP of 1.82, 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-propan-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 714646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).