N-(1,3-benzodioxol-5-ylmethyl)-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide

C25H26N6O4S — CID 11237489

IUPACN-(1,3-benzodioxol-5-ylmethyl)-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide
SMILESCOc1cc2[nH]c3ncnc(N4CCN(C(=S)NCc5ccc6c(c5)OCO6)CC4)c3c2cc1OC
InChIInChI=1S/C25H26N6O4S/c1-32-19-10-16-17(11-20(19)33-2)29-23-22(16)24(28-13-27-23)30-5-7-31(8-6-30)25(36)26-12-15-3-4-18-21(9-15)35-14-34-18/h3-4,9-11,13H,5-8,12,14H2,1-2H3,(H,26,36)(H,27,28,29)
InChIKeyYVWCAAQIEDOOLZ-UHFFFAOYSA-N
MW506.59 g/mol
LogP3.05
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide

N-(1,3-benzodioxol-5-ylmethyl)-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide (PubChem CID 11237489) has the molecular formula C25H26N6O4S and a molecular weight of 506.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide
PubChem CID11237489
Molecular FormulaC25H26N6O4S
Molecular Weight506.59 g/mol
Exact Mass506.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide
SMILESCOc1cc2[nH]c3ncnc(N4CCN(C(=S)NCc5ccc6c(c5)OCO6)CC4)c3c2cc1OC
InChIInChI=1S/C25H26N6O4S/c1-32-19-10-16-17(11-20(19)33-2)29-23-22(16)24(28-13-27-23)30-5-7-31(8-6-30)25(36)26-12-15-3-4-18-21(9-15)35-14-34-18/h3-4,9-11,13H,5-8,12,14H2,1-2H3,(H,26,36)(H,27,28,29)
InChIKeyYVWCAAQIEDOOLZ-UHFFFAOYSA-N
XLogP3.05
TPSA97.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 53.05
H-Bond Donors ≤ 52
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-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide (CID 11237489) is N-(1,3-benzodioxol-5-ylmethyl)-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide is COc1cc2[nH]c3ncnc(N4CCN(C(=S)NCc5ccc6c(c5)OCO6)CC4)c3c2cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide?
The InChIKey is YVWCAAQIEDOOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4S/c1-32-19-10-16-17(11-20(19)33-2)29-23-22(16)24(28-13-27-23)30-5-7-31(8-6-30)25(36)26-12-15-3-4-18-21(9-15)35-14-34-18/h3-4,9-11,13H,5-8,12,14H2,1-2H3,(H,26,36)(H,27,28,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide?
N-(1,3-benzodioxol-5-ylmethyl)-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide has a molecular weight of 506.59 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 11237489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).