3-N'-[[1-(aminosulfanylamino)cyclopropyl]methyl]-1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-iminopropanediimidamide

C13H17BrFN7OS — CID 145161529

IUPAC3-N'-[[1-(aminosulfanylamino)cyclopropyl]methyl]-1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-iminopropanediimidamide
SMILES[H]/N=C(C(/N)=N/c1ccc(F)c(Br)c1)\C(=N\CC1(NSN)CC1)NO
InChIInChI=1S/C13H17BrFN7OS/c14-8-5-7(1-2-9(8)15)20-11(17)10(16)12(21-23)19-6-13(3-4-13)22-24-18/h1-2,5,16,22-23H,3-4,6,18H2,(H2,17,20)(H,19,21)/b16-10-
InChIKeyYKSCPJDKTWGUCO-YBEGLDIGSA-N
MW418.30 g/mol
LogP1.62
Rot. Bonds7

About 3-N'-[[1-(aminosulfanylamino)cyclopropyl]methyl]-1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-iminopropanediimidamide

3-N'-[[1-(aminosulfanylamino)cyclopropyl]methyl]-1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-iminopropanediimidamide (PubChem CID 145161529) has the molecular formula C13H17BrFN7OS and a molecular weight of 418.30 g/mol. Its IUPAC name is 3-N'-[[1-(aminosulfanylamino)cyclopropyl]methyl]-1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-iminopropanediimidamide.

Molecular Properties

Compound Name3-N'-[[1-(aminosulfanylamino)cyclopropyl]methyl]-1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-iminopropanediimidamide
PubChem CID145161529
Molecular FormulaC13H17BrFN7OS
Molecular Weight418.30 g/mol
Exact Mass417.04
IUPAC Name3-N'-[[1-(aminosulfanylamino)cyclopropyl]methyl]-1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-iminopropanediimidamide
SMILES[H]/N=C(C(/N)=N/c1ccc(F)c(Br)c1)\C(=N\CC1(NSN)CC1)NO
InChIInChI=1S/C13H17BrFN7OS/c14-8-5-7(1-2-9(8)15)20-11(17)10(16)12(21-23)19-6-13(3-4-13)22-24-18/h1-2,5,16,22-23H,3-4,6,18H2,(H2,17,20)(H,19,21)/b16-10-
InChIKeyYKSCPJDKTWGUCO-YBEGLDIGSA-N
XLogP1.62
TPSA144.90 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.30
LogP ≤ 51.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-[[1-[(sulfamoylamino)methyl]cyclopropyl]methyl]propanediimidamide
CID 145161573
1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-imino-3-N'-propylpropanediimidamide
CID 139381501
2-(3-bromo-4-fluorophenyl)-1-hydroxyguanidine
CID 104781658
4-(2-amino-3-hydroxypropyl)sulfanyl-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137360063
4-[[3-(aminosulfanylamino)cyclobutyl]amino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 145385739
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(sulfamoylamino)cyclopropyl]methoxyamino]-1,2,5-oxadiazole-3-carboximidamide
CID 139339345
4-[2-[[amino-[(Z)-aminomethylideneamino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-1,2,5-oxadiazole-3-carboximidamide
CID 142280291
4-[2-[[amino-[(N'-methylcarbamimidoyl)amino]methylidene]amino]ethylsulfanyl]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298211
N'-(3-bromo-4-fluorophenyl)-2-phenylmethoxybenzenecarboximidamide
CID 155167235
N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylpyrrolidin-3-yl)ethanimidamide
CID 126593045
3-bromo-4-fluorobenzenecarbothioamide
CID 79023809
2-(3-bromo-4-fluorophenoxy)ethanimidamide
CID 83234459

Frequently Asked Questions

What is the IUPAC name of 3-N'-[[1-(aminosulfanylamino)cyclopropyl]methyl]-1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-iminopropanediimidamide?
The IUPAC name of 3-N'-[[1-(aminosulfanylamino)cyclopropyl]methyl]-1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-iminopropanediimidamide (CID 145161529) is 3-N'-[[1-(aminosulfanylamino)cyclopropyl]methyl]-1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-iminopropanediimidamide.
What is the SMILES notation for 3-N'-[[1-(aminosulfanylamino)cyclopropyl]methyl]-1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-iminopropanediimidamide?
The canonical SMILES for 3-N'-[[1-(aminosulfanylamino)cyclopropyl]methyl]-1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-iminopropanediimidamide is [H]/N=C(C(/N)=N/c1ccc(F)c(Br)c1)\C(=N\CC1(NSN)CC1)NO.
What is the InChIKey of 3-N'-[[1-(aminosulfanylamino)cyclopropyl]methyl]-1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-iminopropanediimidamide?
The InChIKey is YKSCPJDKTWGUCO-YBEGLDIGSA-N. The full InChI is InChI=1S/C13H17BrFN7OS/c14-8-5-7(1-2-9(8)15)20-11(17)10(16)12(21-23)19-6-13(3-4-13)22-24-18/h1-2,5,16,22-23H,3-4,6,18H2,(H2,17,20)(H,19,21)/b16-10-.
What are the key properties of 3-N'-[[1-(aminosulfanylamino)cyclopropyl]methyl]-1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-iminopropanediimidamide?
3-N'-[[1-(aminosulfanylamino)cyclopropyl]methyl]-1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-iminopropanediimidamide has a molecular weight of 418.30 g/mol, XLogP of 1.62, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N'-[[1-(aminosulfanylamino)cyclopropyl]methyl]-1-N'-(3-bromo-4-fluorophenyl)-3-N-hydroxy-2-iminopropanediimidamide is sourced from PubChem (CID 145161529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).