1-butyl-3-(1-methylindazol-6-yl)thiourea;4-isocyano-N-(1-methylindazol-6-yl)butane-1-sulfonamide;N-(1-methylindazol-6-yl)cyclohexanesulfonamide;N-(3-methyl-1H-isoindol-5-yl)butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]pentane-1-sulfonamide

C78H107N19O10S6 — CID 157143782

IUPAC1-butyl-3-(1-methylindazol-6-yl)thiourea;4-isocyano-N-(1-methylindazol-6-yl)butane-1-sulfonamide;N-(1-methylindazol-6-yl)cyclohexanesulfonamide;N-(3-methyl-1H-isoindol-5-yl)butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]pentane-1-sulfonamide
SMILESCCCCNC(=S)Nc1ccc2cnn(C)c2c1.CCCCS(=O)(=O)Nc1ccc2c(c1)C(C)=NC2.Cn1ncc2ccc(NS(=O)(=O)C3CCCCC3)cc21.[2H]C([2H])([2H])n1ncc2ccc(NS(=O)(=O)CCCC)cc21.[2H]C([2H])([2H])n1ncc2ccc(NS(=O)(=O)CCCCC)cc21.[C-]#[N+]CCCCS(=O)(=O)Nc1ccc2cnn(C)c2c1
InChIInChI=1S/C14H19N3O2S.C13H16N4O2S.C13H18N4S.C13H19N3O2S.C13H18N2O2S.C12H17N3O2S/c1-17-14-9-12(8-7-11(14)10-15-17)16-20(18,19)13-5-3-2-4-6-13;1-14-7-3-4-8-20(18,19)16-12-6-5-11-10-15-17(2)13(11)9-12;1-3-4-7-14-13(18)16-11-6-5-10-9-15-17(2)12(10)8-11;1-3-4-5-8-19(17,18)15-12-7-6-11-10-14-16(2)13(11)9-12;1-3-4-7-18(16,17)15-12-6-5-11-9-14-10(2)13(11)8-12;1-3-4-7-18(16,17)14-11-6-5-10-9-13-15(2)12(10)8-11/h7-10,13,16H,2-6H2,1H3;5-6,9-10,16H,3-4,7-8H2,2H3;5-6,8-9H,3-4,7H2,1-2H3,(H2,14,16,18);6-7,9-10,15H,3-5,8H2,1-2H3;5-6,8,15H,3-4,7,9H2,1-2H3;5-6,8-9,14H,3-4,7H2,1-2H3/i;;;2D3;;2D3
InChIKeyAKMDMIGPBNMFNN-UCLVZABBSA-N
MW1669.28 g/mol
LogP14.49
Rot. Bonds31

About 1-butyl-3-(1-methylindazol-6-yl)thiourea;4-isocyano-N-(1-methylindazol-6-yl)butane-1-sulfonamide;N-(1-methylindazol-6-yl)cyclohexanesulfonamide;N-(3-methyl-1H-isoindol-5-yl)butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]pentane-1-sulfonamide

1-butyl-3-(1-methylindazol-6-yl)thiourea;4-isocyano-N-(1-methylindazol-6-yl)butane-1-sulfonamide;N-(1-methylindazol-6-yl)cyclohexanesulfonamide;N-(3-methyl-1H-isoindol-5-yl)butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]pentane-1-sulfonamide (PubChem CID 157143782) has the molecular formula C78H107N19O10S6 and a molecular weight of 1669.28 g/mol. Its IUPAC name is 1-butyl-3-(1-methylindazol-6-yl)thiourea;4-isocyano-N-(1-methylindazol-6-yl)butane-1-sulfonamide;N-(1-methylindazol-6-yl)cyclohexanesulfonamide;N-(3-methyl-1H-isoindol-5-yl)butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]pentane-1-sulfonamide.

Molecular Properties

Compound Name1-butyl-3-(1-methylindazol-6-yl)thiourea;4-isocyano-N-(1-methylindazol-6-yl)butane-1-sulfonamide;N-(1-methylindazol-6-yl)cyclohexanesulfonamide;N-(3-methyl-1H-isoindol-5-yl)butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]pentane-1-sulfonamide
PubChem CID157143782
Molecular FormulaC78H107N19O10S6
Molecular Weight1669.28 g/mol
Exact Mass1667.71
IUPAC Name1-butyl-3-(1-methylindazol-6-yl)thiourea;4-isocyano-N-(1-methylindazol-6-yl)butane-1-sulfonamide;N-(1-methylindazol-6-yl)cyclohexanesulfonamide;N-(3-methyl-1H-isoindol-5-yl)butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]pentane-1-sulfonamide
SMILESCCCCNC(=S)Nc1ccc2cnn(C)c2c1.CCCCS(=O)(=O)Nc1ccc2c(c1)C(C)=NC2.Cn1ncc2ccc(NS(=O)(=O)C3CCCCC3)cc21.[2H]C([2H])([2H])n1ncc2ccc(NS(=O)(=O)CCCC)cc21.[2H]C([2H])([2H])n1ncc2ccc(NS(=O)(=O)CCCCC)cc21.[C-]#[N+]CCCCS(=O)(=O)Nc1ccc2cnn(C)c2c1
InChIInChI=1S/C14H19N3O2S.C13H16N4O2S.C13H18N4S.C13H19N3O2S.C13H18N2O2S.C12H17N3O2S/c1-17-14-9-12(8-7-11(14)10-15-17)16-20(18,19)13-5-3-2-4-6-13;1-14-7-3-4-8-20(18,19)16-12-6-5-11-10-15-17(2)13(11)9-12;1-3-4-7-14-13(18)16-11-6-5-10-9-15-17(2)12(10)8-11;1-3-4-5-8-19(17,18)15-12-7-6-11-10-14-16(2)13(11)9-12;1-3-4-7-18(16,17)15-12-6-5-11-9-14-10(2)13(11)8-12;1-3-4-7-18(16,17)14-11-6-5-10-9-13-15(2)12(10)8-11/h7-10,13,16H,2-6H2,1H3;5-6,9-10,16H,3-4,7-8H2,2H3;5-6,8-9H,3-4,7H2,1-2H3,(H2,14,16,18);6-7,9-10,15H,3-5,8H2,1-2H3;5-6,8,15H,3-4,7,9H2,1-2H3;5-6,8-9,14H,3-4,7H2,1-2H3/i;;;2D3;;2D3
InChIKeyAKMDMIGPBNMFNN-UCLVZABBSA-N
XLogP14.49
TPSA360.73 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001669.28
LogP ≤ 514.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-di(propan-2-yl)phenyl]-3-(1H-indazol-5-ylmethylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1H-indazol-5-ylmethylsulfonyl)urea;bis(1-(1H-indazol-5-ylmethylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(1H-indazol-6-ylmethylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
CID 157159664
1-[2,6-di(propan-2-yl)phenyl]-3-(1H-indazol-6-ylmethylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1H-indazol-6-ylmethylsulfonyl)urea;1-(1H-indazol-6-ylmethylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea)
CID 157413575
1-[2,6-di(propan-2-yl)phenyl]-3-(1H-indazol-6-ylmethylsulfonyl)urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1H-indazol-6-ylmethylsulfonyl)urea;1-(1H-indazol-6-ylmethylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea)
CID 158701077
1-[2,6-Di(propan-2-yl)phenyl]-3-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;1-[2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-6-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(3-methylbenzotriazol-5-yl)methylsulfonyl]urea;bis(1-[(3-methylbenzotriazol-5-yl)methylsulfonyl]-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea)
CID 159950822
1-[2,6-di(propan-2-yl)phenyl]-3-(1H-indazol-5-ylmethylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(1H-indazol-5-ylmethylsulfonyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylindazol-5-yl)methylsulfonyl]urea;bis(1-(1H-indazol-5-ylmethylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea);1-(1H-indazol-6-ylmethylsulfonyl)-3-[4-methyl-2,6-di(propan-2-yl)phenyl]urea
CID 159957491
1-[2,6-Di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)methylsulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(1-methylindazol-5-yl)methylsulfonyl]urea;bis(1-[4-methyl-2,6-di(propan-2-yl)phenyl]-3-[(1-methylindazol-5-yl)sulfamoyl]urea)
CID 161556131

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(1-methylindazol-6-yl)thiourea;4-isocyano-N-(1-methylindazol-6-yl)butane-1-sulfonamide;N-(1-methylindazol-6-yl)cyclohexanesulfonamide;N-(3-methyl-1H-isoindol-5-yl)butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]pentane-1-sulfonamide?
The IUPAC name of 1-butyl-3-(1-methylindazol-6-yl)thiourea;4-isocyano-N-(1-methylindazol-6-yl)butane-1-sulfonamide;N-(1-methylindazol-6-yl)cyclohexanesulfonamide;N-(3-methyl-1H-isoindol-5-yl)butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]pentane-1-sulfonamide (CID 157143782) is 1-butyl-3-(1-methylindazol-6-yl)thiourea;4-isocyano-N-(1-methylindazol-6-yl)butane-1-sulfonamide;N-(1-methylindazol-6-yl)cyclohexanesulfonamide;N-(3-methyl-1H-isoindol-5-yl)butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]pentane-1-sulfonamide.
What is the SMILES notation for 1-butyl-3-(1-methylindazol-6-yl)thiourea;4-isocyano-N-(1-methylindazol-6-yl)butane-1-sulfonamide;N-(1-methylindazol-6-yl)cyclohexanesulfonamide;N-(3-methyl-1H-isoindol-5-yl)butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]pentane-1-sulfonamide?
The canonical SMILES for 1-butyl-3-(1-methylindazol-6-yl)thiourea;4-isocyano-N-(1-methylindazol-6-yl)butane-1-sulfonamide;N-(1-methylindazol-6-yl)cyclohexanesulfonamide;N-(3-methyl-1H-isoindol-5-yl)butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]pentane-1-sulfonamide is CCCCNC(=S)Nc1ccc2cnn(C)c2c1.CCCCS(=O)(=O)Nc1ccc2c(c1)C(C)=NC2.Cn1ncc2ccc(NS(=O)(=O)C3CCCCC3)cc21.[2H]C([2H])([2H])n1ncc2ccc(NS(=O)(=O)CCCC)cc21.[2H]C([2H])([2H])n1ncc2ccc(NS(=O)(=O)CCCCC)cc21.[C-]#[N+]CCCCS(=O)(=O)Nc1ccc2cnn(C)c2c1.
What is the InChIKey of 1-butyl-3-(1-methylindazol-6-yl)thiourea;4-isocyano-N-(1-methylindazol-6-yl)butane-1-sulfonamide;N-(1-methylindazol-6-yl)cyclohexanesulfonamide;N-(3-methyl-1H-isoindol-5-yl)butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]pentane-1-sulfonamide?
The InChIKey is AKMDMIGPBNMFNN-UCLVZABBSA-N. The full InChI is InChI=1S/C14H19N3O2S.C13H16N4O2S.C13H18N4S.C13H19N3O2S.C13H18N2O2S.C12H17N3O2S/c1-17-14-9-12(8-7-11(14)10-15-17)16-20(18,19)13-5-3-2-4-6-13;1-14-7-3-4-8-20(18,19)16-12-6-5-11-10-15-17(2)13(11)9-12;1-3-4-7-14-13(18)16-11-6-5-10-9-15-17(2)12(10)8-11;1-3-4-5-8-19(17,18)15-12-7-6-11-10-14-16(2)13(11)9-12;1-3-4-7-18(16,17)15-12-6-5-11-9-14-10(2)13(11)8-12;1-3-4-7-18(16,17)14-11-6-5-10-9-13-15(2)12(10)8-11/h7-10,13,16H,2-6H2,1H3;5-6,9-10,16H,3-4,7-8H2,2H3;5-6,8-9H,3-4,7H2,1-2H3,(H2,14,16,18);6-7,9-10,15H,3-5,8H2,1-2H3;5-6,8,15H,3-4,7,9H2,1-2H3;5-6,8-9,14H,3-4,7H2,1-2H3/i;;;2D3;;2D3.
What are the key properties of 1-butyl-3-(1-methylindazol-6-yl)thiourea;4-isocyano-N-(1-methylindazol-6-yl)butane-1-sulfonamide;N-(1-methylindazol-6-yl)cyclohexanesulfonamide;N-(3-methyl-1H-isoindol-5-yl)butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]pentane-1-sulfonamide?
1-butyl-3-(1-methylindazol-6-yl)thiourea;4-isocyano-N-(1-methylindazol-6-yl)butane-1-sulfonamide;N-(1-methylindazol-6-yl)cyclohexanesulfonamide;N-(3-methyl-1H-isoindol-5-yl)butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]pentane-1-sulfonamide has a molecular weight of 1669.28 g/mol, XLogP of 14.49, 31 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(1-methylindazol-6-yl)thiourea;4-isocyano-N-(1-methylindazol-6-yl)butane-1-sulfonamide;N-(1-methylindazol-6-yl)cyclohexanesulfonamide;N-(3-methyl-1H-isoindol-5-yl)butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]butane-1-sulfonamide;N-[1-(trideuteriomethyl)indazol-6-yl]pentane-1-sulfonamide is sourced from PubChem (CID 157143782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).