N-[3-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]benzamide

C30H29N7O3S — CID 59020526

IUPACN-[3-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]benzamide
SMILESCOc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5cccc(NC(=O)c6ccccc6)c5)CC4)c3c2cc1OC
InChIInChI=1S/C30H29N7O3S/c1-39-24-16-22-23(17-25(24)40-2)35-27-26(22)28(32-18-31-27)36-11-13-37(14-12-36)30(41)34-21-10-6-9-20(15-21)33-29(38)19-7-4-3-5-8-19/h3-10,15-18H,11-14H2,1-2H3,(H,33,38)(H,34,41)(H,31,32,35)
InChIKeyKKECPTQCXOGVSW-UHFFFAOYSA-N
MW567.68 g/mol
LogP4.90
Rot. Bonds6

About N-[3-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]benzamide

N-[3-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]benzamide (PubChem CID 59020526) has the molecular formula C30H29N7O3S and a molecular weight of 567.68 g/mol. Its IUPAC name is N-[3-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]benzamide
PubChem CID59020526
Molecular FormulaC30H29N7O3S
Molecular Weight567.68 g/mol
Exact Mass567.21
IUPAC NameN-[3-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]benzamide
SMILESCOc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5cccc(NC(=O)c6ccccc6)c5)CC4)c3c2cc1OC
InChIInChI=1S/C30H29N7O3S/c1-39-24-16-22-23(17-25(24)40-2)35-27-26(22)28(32-18-31-27)36-11-13-37(14-12-36)30(41)34-21-10-6-9-20(15-21)33-29(38)19-7-4-3-5-8-19/h3-10,15-18H,11-14H2,1-2H3,(H,33,38)(H,34,41)(H,31,32,35)
InChIKeyKKECPTQCXOGVSW-UHFFFAOYSA-N
XLogP4.90
TPSA107.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.68
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide
CID 24899825
N-[2-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]pyrimidin-5-yl]benzamide
CID 58414373
N-[5-[2-[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazin-1-yl]-2-sulfanylideneethyl]-2-pyridinyl]benzamide
CID 160695771
4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
CID 11353953
4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide;methane
CID 158881281
N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide
CID 24900071
4-(difluoromethoxy)-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide
CID 59784119
4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperazine-1-carbothioamide;hydrochloride
CID 24899068
4-chloro-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide;N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-fluorobenzamide;N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonyl-4-hydroxybenzamide
CID 159723718
6,7-dimethoxy-4-(4-methylpiperazin-1-yl)-9H-pyrimido[4,5-b]indole
CID 14293777
N-(3-bromophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carbothioamide
CID 22707651
N-[4-[1-[[(Z)-3-aminoprop-2-enylidene]amino]ethenylsulfamoyl]phenyl]-4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide
CID 173486585

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]benzamide?
The IUPAC name of N-[3-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]benzamide (CID 59020526) is N-[3-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]benzamide.
What is the SMILES notation for N-[3-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]benzamide?
The canonical SMILES for N-[3-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]benzamide is COc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5cccc(NC(=O)c6ccccc6)c5)CC4)c3c2cc1OC.
What is the InChIKey of N-[3-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]benzamide?
The InChIKey is KKECPTQCXOGVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N7O3S/c1-39-24-16-22-23(17-25(24)40-2)35-27-26(22)28(32-18-31-27)36-11-13-37(14-12-36)30(41)34-21-10-6-9-20(15-21)33-29(38)19-7-4-3-5-8-19/h3-10,15-18H,11-14H2,1-2H3,(H,33,38)(H,34,41)(H,31,32,35).
What are the key properties of N-[3-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]benzamide?
N-[3-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]benzamide has a molecular weight of 567.68 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]benzamide is sourced from PubChem (CID 59020526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).