N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[6-methyl-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioamide

About N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[6-methyl-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioamide

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[6-methyl-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioamide (PubChem CID 143666883) has the molecular formula C27H26F3N9O2S3 and a molecular weight of 661.76 g/mol. Its IUPAC name is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[6-methyl-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name	N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[6-methyl-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioamide
PubChem CID	143666883
Molecular Formula	C27H26F3N9O2S3
Molecular Weight	661.76 g/mol
Exact Mass	661.13
IUPAC Name	N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[6-methyl-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioamide
SMILES	CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6cc(C(F)(F)F)c(C)cc6c45)CC3)cc2)s1
InChI	InChI=1S/C27H26F3N9O2S3/c1-3-21-35-36-25(43-21)37-44(40,41)17-6-4-16(5-7-17)33-26(42)39-10-8-38(9-11-39)24-22-18-12-15(2)19(27(28,29)30)13-20(18)34-23(22)31-14-32-24/h4-7,12-14H,3,8-11H2,1-2H3,(H,33,42)(H,36,37)(H,31,32,34)
InChIKey	DCPHLNDLDCBILB-UHFFFAOYSA-N
XLogP	5.17
TPSA	132.03 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.76
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[6-methyl-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioamide?

The IUPAC name of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[6-methyl-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioamide (CID 143666883) is N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[6-methyl-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioamide.

What is the SMILES notation for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[6-methyl-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioamide?

The canonical SMILES for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[6-methyl-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)N3CCN(c4ncnc5[nH]c6cc(C(F)(F)F)c(C)cc6c45)CC3)cc2)s1.

What is the InChIKey of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[6-methyl-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioamide?

The InChIKey is DCPHLNDLDCBILB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N9O2S3/c1-3-21-35-36-25(43-21)37-44(40,41)17-6-4-16(5-7-17)33-26(42)39-10-8-38(9-11-39)24-22-18-12-15(2)19(27(28,29)30)13-20(18)34-23(22)31-14-32-24/h4-7,12-14H,3,8-11H2,1-2H3,(H,33,42)(H,36,37)(H,31,32,34).

What are the key properties of N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[6-methyl-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioamide?

N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[6-methyl-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioamide has a molecular weight of 661.76 g/mol, XLogP of 5.17, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-4-[6-methyl-7-(trifluoromethyl)-9H-pyrimido[4,5-b]indol-4-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 143666883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).