1-(4-chloro-1H-indazol-5-yl)-3-[[1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonyl]amino]thiourea;N-(4-chloro-1H-indazol-5-yl)-5-[1-[2-(dimethylamino)ethyl]benzimidazol-4-yl]-1,3,4-thiadiazol-2-amine;sulfuric acid

C40H42Cl2N16O5S3 — CID 159191276

IUPAC1-(4-chloro-1H-indazol-5-yl)-3-[[1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonyl]amino]thiourea;N-(4-chloro-1H-indazol-5-yl)-5-[1-[2-(dimethylamino)ethyl]benzimidazol-4-yl]-1,3,4-thiadiazol-2-amine;sulfuric acid
SMILESCN(C)CCn1cnc2c(-c3nnc(Nc4ccc5[nH]ncc5c4Cl)s3)cccc21.CN(C)CCn1cnc2c(C(=O)NNC(=S)Nc3ccc4[nH]ncc4c3Cl)cccc21.O=S(=O)(O)O
InChIInChI=1S/C20H21ClN8OS.C20H19ClN8S.H2O4S/c1-28(2)8-9-29-11-22-18-12(4-3-5-16(18)29)19(30)26-27-20(31)24-15-7-6-14-13(17(15)21)10-23-25-14;1-28(2)8-9-29-11-22-18-12(4-3-5-16(18)29)19-26-27-20(30-19)24-15-7-6-14-13(17(15)21)10-23-25-14;1-5(2,3)4/h3-7,10-11H,8-9H2,1-2H3,(H,23,25)(H,26,30)(H2,24,27,31);3-7,10-11H,8-9H2,1-2H3,(H,23,25)(H,24,27);(H2,1,2,3,4)
InChIKeyJOTPBHKCEDOUIH-UHFFFAOYSA-N
MW993.99 g/mol
LogP6.50
Rot. Bonds11

About 1-(4-chloro-1H-indazol-5-yl)-3-[[1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonyl]amino]thiourea;N-(4-chloro-1H-indazol-5-yl)-5-[1-[2-(dimethylamino)ethyl]benzimidazol-4-yl]-1,3,4-thiadiazol-2-amine;sulfuric acid

1-(4-chloro-1H-indazol-5-yl)-3-[[1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonyl]amino]thiourea;N-(4-chloro-1H-indazol-5-yl)-5-[1-[2-(dimethylamino)ethyl]benzimidazol-4-yl]-1,3,4-thiadiazol-2-amine;sulfuric acid (PubChem CID 159191276) has the molecular formula C40H42Cl2N16O5S3 and a molecular weight of 993.99 g/mol. Its IUPAC name is 1-(4-chloro-1H-indazol-5-yl)-3-[[1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonyl]amino]thiourea;N-(4-chloro-1H-indazol-5-yl)-5-[1-[2-(dimethylamino)ethyl]benzimidazol-4-yl]-1,3,4-thiadiazol-2-amine;sulfuric acid.

Molecular Properties

Compound Name1-(4-chloro-1H-indazol-5-yl)-3-[[1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonyl]amino]thiourea;N-(4-chloro-1H-indazol-5-yl)-5-[1-[2-(dimethylamino)ethyl]benzimidazol-4-yl]-1,3,4-thiadiazol-2-amine;sulfuric acid
PubChem CID159191276
Molecular FormulaC40H42Cl2N16O5S3
Molecular Weight993.99 g/mol
Exact Mass992.21
IUPAC Name1-(4-chloro-1H-indazol-5-yl)-3-[[1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonyl]amino]thiourea;N-(4-chloro-1H-indazol-5-yl)-5-[1-[2-(dimethylamino)ethyl]benzimidazol-4-yl]-1,3,4-thiadiazol-2-amine;sulfuric acid
SMILESCN(C)CCn1cnc2c(-c3nnc(Nc4ccc5[nH]ncc5c4Cl)s3)cccc21.CN(C)CCn1cnc2c(C(=O)NNC(=S)Nc3ccc4[nH]ncc4c3Cl)cccc21.O=S(=O)(O)O
InChIInChI=1S/C20H21ClN8OS.C20H19ClN8S.H2O4S/c1-28(2)8-9-29-11-22-18-12(4-3-5-16(18)29)19(30)26-27-20(31)24-15-7-6-14-13(17(15)21)10-23-25-14;1-28(2)8-9-29-11-22-18-12(4-3-5-16(18)29)19-26-27-20(30-19)24-15-7-6-14-13(17(15)21)10-23-25-14;1-5(2,3)4/h3-7,10-11H,8-9H2,1-2H3,(H,23,25)(H,26,30)(H2,24,27,31);3-7,10-11H,8-9H2,1-2H3,(H,23,25)(H,24,27);(H2,1,2,3,4)
InChIKeyJOTPBHKCEDOUIH-UHFFFAOYSA-N
XLogP6.50
TPSA265.05 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500993.99
LogP ≤ 56.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(4-chloro-1H-indazol-5-yl)-3-[[1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonyl]amino]thiourea;N-(4-chloro-1H-indazol-5-yl)-5-[1-[2-(dimethylamino)ethyl]benzimidazol-4-yl]-1,3,4-thiadiazol-2-amine;sulfuric acid with MolForge

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Related Compounds

1-(4-chloro-1H-indazol-5-yl)-3-[[1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonyl]amino]thiourea
CID 122507556
1-[[2-(4-bromophenyl)imidazo[1,2-a]pyridine-8-carbonyl]amino]-3-(4-chloro-1H-indazol-5-yl)thiourea;1-[5-[[5-[2-(4-bromophenyl)imidazo[1,2-a]pyridin-8-yl]-1,3,4-thiadiazol-2-yl]amino]-4-chloroindazol-1-yl]ethanone;sulfuric acid
CID 158733138
tert-butyl 5-[[(1-methylbenzimidazole-4-carbonyl)amino]carbamothioylamino]indazole-1-carboxylate;N-(1H-isoindol-5-yl)-5-(1-methylbenzimidazol-4-yl)-1,3,4-thiadiazol-2-amine;sulfuric acid
CID 159113909
1-(4-chloro-1H-indazol-5-yl)-3-[[1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonyl]amino]thiourea;(4-chloro-1H-isoindol-5-yl) thiocyanate;1-[2-(dimethylamino)ethyl]benzimidazole-4-carbohydrazide;oxolane
CID 160155369

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1H-indazol-5-yl)-3-[[1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonyl]amino]thiourea;N-(4-chloro-1H-indazol-5-yl)-5-[1-[2-(dimethylamino)ethyl]benzimidazol-4-yl]-1,3,4-thiadiazol-2-amine;sulfuric acid?
The IUPAC name of 1-(4-chloro-1H-indazol-5-yl)-3-[[1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonyl]amino]thiourea;N-(4-chloro-1H-indazol-5-yl)-5-[1-[2-(dimethylamino)ethyl]benzimidazol-4-yl]-1,3,4-thiadiazol-2-amine;sulfuric acid (CID 159191276) is 1-(4-chloro-1H-indazol-5-yl)-3-[[1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonyl]amino]thiourea;N-(4-chloro-1H-indazol-5-yl)-5-[1-[2-(dimethylamino)ethyl]benzimidazol-4-yl]-1,3,4-thiadiazol-2-amine;sulfuric acid.
What is the SMILES notation for 1-(4-chloro-1H-indazol-5-yl)-3-[[1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonyl]amino]thiourea;N-(4-chloro-1H-indazol-5-yl)-5-[1-[2-(dimethylamino)ethyl]benzimidazol-4-yl]-1,3,4-thiadiazol-2-amine;sulfuric acid?
The canonical SMILES for 1-(4-chloro-1H-indazol-5-yl)-3-[[1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonyl]amino]thiourea;N-(4-chloro-1H-indazol-5-yl)-5-[1-[2-(dimethylamino)ethyl]benzimidazol-4-yl]-1,3,4-thiadiazol-2-amine;sulfuric acid is CN(C)CCn1cnc2c(-c3nnc(Nc4ccc5[nH]ncc5c4Cl)s3)cccc21.CN(C)CCn1cnc2c(C(=O)NNC(=S)Nc3ccc4[nH]ncc4c3Cl)cccc21.O=S(=O)(O)O.
What is the InChIKey of 1-(4-chloro-1H-indazol-5-yl)-3-[[1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonyl]amino]thiourea;N-(4-chloro-1H-indazol-5-yl)-5-[1-[2-(dimethylamino)ethyl]benzimidazol-4-yl]-1,3,4-thiadiazol-2-amine;sulfuric acid?
The InChIKey is JOTPBHKCEDOUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN8OS.C20H19ClN8S.H2O4S/c1-28(2)8-9-29-11-22-18-12(4-3-5-16(18)29)19(30)26-27-20(31)24-15-7-6-14-13(17(15)21)10-23-25-14;1-28(2)8-9-29-11-22-18-12(4-3-5-16(18)29)19-26-27-20(30-19)24-15-7-6-14-13(17(15)21)10-23-25-14;1-5(2,3)4/h3-7,10-11H,8-9H2,1-2H3,(H,23,25)(H,26,30)(H2,24,27,31);3-7,10-11H,8-9H2,1-2H3,(H,23,25)(H,24,27);(H2,1,2,3,4).
What are the key properties of 1-(4-chloro-1H-indazol-5-yl)-3-[[1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonyl]amino]thiourea;N-(4-chloro-1H-indazol-5-yl)-5-[1-[2-(dimethylamino)ethyl]benzimidazol-4-yl]-1,3,4-thiadiazol-2-amine;sulfuric acid?
1-(4-chloro-1H-indazol-5-yl)-3-[[1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonyl]amino]thiourea;N-(4-chloro-1H-indazol-5-yl)-5-[1-[2-(dimethylamino)ethyl]benzimidazol-4-yl]-1,3,4-thiadiazol-2-amine;sulfuric acid has a molecular weight of 993.99 g/mol, XLogP of 6.50, 11 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1H-indazol-5-yl)-3-[[1-[2-(dimethylamino)ethyl]benzimidazole-4-carbonyl]amino]thiourea;N-(4-chloro-1H-indazol-5-yl)-5-[1-[2-(dimethylamino)ethyl]benzimidazol-4-yl]-1,3,4-thiadiazol-2-amine;sulfuric acid is sourced from PubChem (CID 159191276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).