N-(1,3-benzodioxol-5-ylmethyl)-4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carbothioamide

C22H20N6O2S2 — CID 11419895

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carbothioamide
SMILESS=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2sc2ncccc23)CC1
InChIInChI=1S/C22H20N6O2S2/c31-22(24-11-14-3-4-16-17(10-14)30-13-29-16)28-8-6-27(7-9-28)20-19-18(25-12-26-20)15-2-1-5-23-21(15)32-19/h1-5,10,12H,6-9,11,13H2,(H,24,31)
InChIKeyLYPZZJCXKBVUPO-UHFFFAOYSA-N
MW464.58 g/mol
LogP3.16
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carbothioamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carbothioamide (PubChem CID 11419895) has the molecular formula C22H20N6O2S2 and a molecular weight of 464.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carbothioamide
PubChem CID11419895
Molecular FormulaC22H20N6O2S2
Molecular Weight464.58 g/mol
Exact Mass464.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carbothioamide
SMILESS=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2sc2ncccc23)CC1
InChIInChI=1S/C22H20N6O2S2/c31-22(24-11-14-3-4-16-17(10-14)30-13-29-16)28-8-6-27(7-9-28)20-19-18(25-12-26-20)15-2-1-5-23-21(15)32-19/h1-5,10,12H,6-9,11,13H2,(H,24,31)
InChIKeyLYPZZJCXKBVUPO-UHFFFAOYSA-N
XLogP3.16
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carbothioamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carbothioamide (CID 11419895) is N-(1,3-benzodioxol-5-ylmethyl)-4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carbothioamide is S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2sc2ncccc23)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carbothioamide?
The InChIKey is LYPZZJCXKBVUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S2/c31-22(24-11-14-3-4-16-17(10-14)30-13-29-16)28-8-6-27(7-9-28)20-19-18(25-12-26-20)15-2-1-5-23-21(15)32-19/h1-5,10,12H,6-9,11,13H2,(H,24,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carbothioamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carbothioamide has a molecular weight of 464.58 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 11419895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).