ethanimidoyl 6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboximidothioate

C18H24FN5O4S2 — CID 145103131

IUPACethanimidoyl 6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboximidothioate
SMILES[H]/N=C(\S/C(C)=N/[H])n1c(=O)n(CCCOC)c2ccc(S(=O)(=O)NC3(CF)CC3)cc21
InChIInChI=1S/C18H24FN5O4S2/c1-12(20)29-16(21)24-15-10-13(30(26,27)22-18(11-19)6-7-18)4-5-14(15)23(17(24)25)8-3-9-28-2/h4-5,10,20-22H,3,6-9,11H2,1-2H3/b20-12+,21-16-
InChIKeySCNQYYZTMRTZTO-WKMNSNIKSA-N
MW457.55 g/mol
LogP2.13
Rot. Bonds8

About ethanimidoyl 6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboximidothioate

ethanimidoyl 6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboximidothioate (PubChem CID 145103131) has the molecular formula C18H24FN5O4S2 and a molecular weight of 457.55 g/mol. Its IUPAC name is ethanimidoyl 6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboximidothioate.

Molecular Properties

Compound Nameethanimidoyl 6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboximidothioate
PubChem CID145103131
Molecular FormulaC18H24FN5O4S2
Molecular Weight457.55 g/mol
Exact Mass457.13
IUPAC Nameethanimidoyl 6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboximidothioate
SMILES[H]/N=C(\S/C(C)=N/[H])n1c(=O)n(CCCOC)c2ccc(S(=O)(=O)NC3(CF)CC3)cc21
InChIInChI=1S/C18H24FN5O4S2/c1-12(20)29-16(21)24-15-10-13(30(26,27)22-18(11-19)6-7-18)4-5-14(15)23(17(24)25)8-3-9-28-2/h4-5,10,20-22H,3,6-9,11H2,1-2H3/b20-12+,21-16-
InChIKeySCNQYYZTMRTZTO-WKMNSNIKSA-N
XLogP2.13
TPSA130.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethanimidoyl 6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboximidothioate 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

N-[1-(fluoromethyl)cyclopropyl]-1-(3-methoxypropyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-oxobenzimidazole-5-sulfonamide
CID 121415878
N-[1-(fluoromethyl)cyclopropyl]-3-(2-hydrazinylethyl)-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
CID 134183136
1-(cyanomethyl)-N-[1-(fluoromethyl)cyclopropyl]-3-(3-methyl-1,2,4-thiadiazol-5-yl)-2-oxobenzimidazole-5-sulfonamide
CID 121415880
1-ethyl-N-[1-(fluoromethyl)cyclopropyl]-3-(5-methyl-1,3,4-thiadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide
CID 135215739
N-[1-(fluoromethyl)cyclopropyl]-1-(3-methylbutyl)-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398622
N-[1-(fluoromethyl)cyclopropyl]-1-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121404644
3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-[1-(fluoromethyl)cyclopropyl]-2-oxo-1-prop-2-ynylbenzimidazole-5-sulfonamide
CID 121415869
N-[2-(2-methoxyethylamino)ethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide;hydrochloride
CID 120717558
1-(2-methoxyethyl)-N-(1-methylcyclopropyl)-3-(5-methyl-1,3,4-oxadiazolidin-2-yl)-2-oxobenzimidazole-5-sulfonamide
CID 135215684
1-[2-(diethylamino)ethyl]-N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398226
N-[1-(fluoromethyl)cyclopropyl]-3-[(1-methylpyrazol-4-yl)methyl]-1-[(3-methyl-1,2-thiazol-5-yl)methyl]-2,4-dioxoquinazoline-6-sulfonamide
CID 121398144
N-[1-(cyclopropylmethyl)-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-2,4-dioxoquinazolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide
CID 169187219

Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboximidothioate?
The IUPAC name of ethanimidoyl 6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboximidothioate (CID 145103131) is ethanimidoyl 6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboximidothioate.
What is the SMILES notation for ethanimidoyl 6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboximidothioate?
The canonical SMILES for ethanimidoyl 6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboximidothioate is [H]/N=C(\S/C(C)=N/[H])n1c(=O)n(CCCOC)c2ccc(S(=O)(=O)NC3(CF)CC3)cc21.
What is the InChIKey of ethanimidoyl 6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboximidothioate?
The InChIKey is SCNQYYZTMRTZTO-WKMNSNIKSA-N. The full InChI is InChI=1S/C18H24FN5O4S2/c1-12(20)29-16(21)24-15-10-13(30(26,27)22-18(11-19)6-7-18)4-5-14(15)23(17(24)25)8-3-9-28-2/h4-5,10,20-22H,3,6-9,11H2,1-2H3/b20-12+,21-16-.
What are the key properties of ethanimidoyl 6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboximidothioate?
ethanimidoyl 6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboximidothioate has a molecular weight of 457.55 g/mol, XLogP of 2.13, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]-3-(3-methoxypropyl)-2-oxobenzimidazole-1-carboximidothioate is sourced from PubChem (CID 145103131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).