N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate

C68H100N6O5S — CID 139090515

IUPACN-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1ccccc1)c1cc2cccc(NC(=S)Nc3ccccc3)c2[nH]1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/C22H18N4OS.2C16H36N.2C7H6O2/c27-21(23-16-9-3-1-4-10-16)19-14-15-8-7-13-18(20(15)25-19)26-22(28)24-17-11-5-2-6-12-17;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*8-7(9)6-4-2-1-3-5-6/h1-14,25H,(H,23,27)(H2,24,26,28);2*5-16H2,1-4H3;2*1-5H,(H,8,9)/q;2*+1;;/p-2
InChIKeyCJCJUQVTOCLWGE-UHFFFAOYSA-L
MW1113.65 g/mol
LogP15.34
Rot. Bonds30

About N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate

N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate (PubChem CID 139090515) has the molecular formula C68H100N6O5S and a molecular weight of 1113.65 g/mol. Its IUPAC name is N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate.

Molecular Properties

Compound NameN-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate
PubChem CID139090515
Molecular FormulaC68H100N6O5S
Molecular Weight1113.65 g/mol
Exact Mass1112.75
IUPAC NameN-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate
SMILESCCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1ccccc1)c1cc2cccc(NC(=S)Nc3ccccc3)c2[nH]1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1
InChIInChI=1S/C22H18N4OS.2C16H36N.2C7H6O2/c27-21(23-16-9-3-1-4-10-16)19-14-15-8-7-13-18(20(15)25-19)26-22(28)24-17-11-5-2-6-12-17;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*8-7(9)6-4-2-1-3-5-6/h1-14,25H,(H,23,27)(H2,24,26,28);2*5-16H2,1-4H3;2*1-5H,(H,8,9)/q;2*+1;;/p-2
InChIKeyCJCJUQVTOCLWGE-UHFFFAOYSA-L
XLogP15.34
TPSA149.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.65
LogP ≤ 515.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate 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

{(S)-4-[(S)-1-(Benzyl-methyl-carbamoyl)-2-phenyl-ethylcarbamoyl]-4-[(1H-indole-2-carbonyl)-amino]-butyl}-carbamic acid benzyl ester
CID 44400223
benzyl N-[6-[[(2R)-1-[benzyl(methyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(1H-indole-2-carbonylamino)-6-oxohexyl]carbamate
CID 44312625
5-[[2-[[4-(dimethylamino)phenyl]carbamoylamino]acetyl]amino]-1H-indole-2-carboxylic acid
CID 71462593
bis(N-phenyl-7-(phenylcarbamoylamino)-1H-indole-2-carboxamide);tris(tetrabutylazanium);trichloride;hydrate
CID 139090512
hydrogen phosphate;N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide;bis(tetrabutylazanium)
CID 139093639
1,3-bis(2,3-dimethyl-1H-indol-7-yl)urea;tetrabutylazanium;benzoate
CID 139180485
bis(1,3-bis(9H-carbazol-1-yl)urea);bis(tetrabutylazanium);dibenzoate
CID 139190155
N-(8-benzamido-9H-carbazol-1-yl)benzamide;tetrabutylazanium;benzoate
CID 139193620
N-[8-(pentanoylamino)-9H-carbazol-1-yl]pentanamide;tetrabutylazanium;benzoate
CID 139193621
N-phenyl-7-[[2-(phenylcarbamoyl)-1H-indol-7-yl]carbamothioylamino]-1H-indole-2-carboxamide
CID 139093640
benzyl 12-(1H-indole-2-carbonylamino)-13-oxo-10-phenyl-1,4,11-triazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14),10-tetraene-4-carboxylate
CID 67816278
N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide
CID 23658922

Frequently Asked Questions

What is the IUPAC name of N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate?
The IUPAC name of N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate (CID 139090515) is N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate.
What is the SMILES notation for N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate?
The canonical SMILES for N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.O=C(Nc1ccccc1)c1cc2cccc(NC(=S)Nc3ccccc3)c2[nH]1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.
What is the InChIKey of N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate?
The InChIKey is CJCJUQVTOCLWGE-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H18N4OS.2C16H36N.2C7H6O2/c27-21(23-16-9-3-1-4-10-16)19-14-15-8-7-13-18(20(15)25-19)26-22(28)24-17-11-5-2-6-12-17;2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*8-7(9)6-4-2-1-3-5-6/h1-14,25H,(H,23,27)(H2,24,26,28);2*5-16H2,1-4H3;2*1-5H,(H,8,9)/q;2*+1;;/p-2.
What are the key properties of N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate?
N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate has a molecular weight of 1113.65 g/mol, XLogP of 15.34, 30 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide;bis(tetrabutylazanium);dibenzoate is sourced from PubChem (CID 139090515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).