N-[4-(chloroamino)phenyl]-4-(6,7-dihydroxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide

C21H20ClN7O2S — CID 89210623

IUPACN-[4-(chloroamino)phenyl]-4-(6,7-dihydroxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide
SMILESOc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(NCl)cc5)CC4)c3c2cc1O
InChIInChI=1S/C21H20ClN7O2S/c22-27-13-3-1-12(2-4-13)25-21(32)29-7-5-28(6-8-29)20-18-14-9-16(30)17(31)10-15(14)26-19(18)23-11-24-20/h1-4,9-11,27,30-31H,5-8H2,(H,25,32)(H,23,24,26)
InChIKeyIHZFCERHAUVRHY-UHFFFAOYSA-N
MW469.96 g/mol
LogP3.61
Rot. Bonds3

About N-[4-(chloroamino)phenyl]-4-(6,7-dihydroxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide

N-[4-(chloroamino)phenyl]-4-(6,7-dihydroxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide (PubChem CID 89210623) has the molecular formula C21H20ClN7O2S and a molecular weight of 469.96 g/mol. Its IUPAC name is N-[4-(chloroamino)phenyl]-4-(6,7-dihydroxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(chloroamino)phenyl]-4-(6,7-dihydroxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide
PubChem CID89210623
Molecular FormulaC21H20ClN7O2S
Molecular Weight469.96 g/mol
Exact Mass469.11
IUPAC NameN-[4-(chloroamino)phenyl]-4-(6,7-dihydroxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide
SMILESOc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(NCl)cc5)CC4)c3c2cc1O
InChIInChI=1S/C21H20ClN7O2S/c22-27-13-3-1-12(2-4-13)25-21(32)29-7-5-28(6-8-29)20-18-14-9-16(30)17(31)10-15(14)26-19(18)23-11-24-20/h1-4,9-11,27,30-31H,5-8H2,(H,25,32)(H,23,24,26)
InChIKeyIHZFCERHAUVRHY-UHFFFAOYSA-N
XLogP3.61
TPSA112.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.96
LogP ≤ 53.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[4-(chloroamino)phenyl]-4-(6,7-dihydroxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-chloro-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
CID 59020534
4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide;methane
CID 158881281
4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-[(4-methylphenyl)sulfamoyl]phenyl]piperazine-1-carbothioamide;hydrochloride
CID 24899068
N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide
CID 24899825
N-[3-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]benzamide
CID 59020526
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
4-(2-amino-6-hydroxy-7-methoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
CID 59020620
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
N-[4-[[4-[7-[3-[2-ethoxyethyl(methyl)amino]propoxy]-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioyl]amino]phenyl]cyclopropanecarboxamide
CID 89210539
4-(difluoromethoxy)-N-[4-[[4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioyl]amino]phenyl]sulfonylbenzamide
CID 59784119
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

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloroamino)phenyl]-4-(6,7-dihydroxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide?
The IUPAC name of N-[4-(chloroamino)phenyl]-4-(6,7-dihydroxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide (CID 89210623) is N-[4-(chloroamino)phenyl]-4-(6,7-dihydroxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[4-(chloroamino)phenyl]-4-(6,7-dihydroxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-[4-(chloroamino)phenyl]-4-(6,7-dihydroxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide is Oc1cc2[nH]c3ncnc(N4CCN(C(=S)Nc5ccc(NCl)cc5)CC4)c3c2cc1O.
What is the InChIKey of N-[4-(chloroamino)phenyl]-4-(6,7-dihydroxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide?
The InChIKey is IHZFCERHAUVRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN7O2S/c22-27-13-3-1-12(2-4-13)25-21(32)29-7-5-28(6-8-29)20-18-14-9-16(30)17(31)10-15(14)26-19(18)23-11-24-20/h1-4,9-11,27,30-31H,5-8H2,(H,25,32)(H,23,24,26).
What are the key properties of N-[4-(chloroamino)phenyl]-4-(6,7-dihydroxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide?
N-[4-(chloroamino)phenyl]-4-(6,7-dihydroxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide has a molecular weight of 469.96 g/mol, XLogP of 3.61, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloroamino)phenyl]-4-(6,7-dihydroxy-9H-pyrimido[4,5-b]indol-4-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 89210623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).