N'-[amino-[(4-fluorophenyl)methyl]amino]-4-(2,3-dihydroxypropylsulfinamoyl)benzenecarboximidamide

C17H22FN5O3S — CID 156509948

IUPACN'-[amino-[(4-fluorophenyl)methyl]amino]-4-(2,3-dihydroxypropylsulfinamoyl)benzenecarboximidamide
SMILESN/C(=N\N(N)Cc1ccc(F)cc1)c1ccc(S(=O)NCC(O)CO)cc1
InChIInChI=1S/C17H22FN5O3S/c18-14-5-1-12(2-6-14)10-23(20)22-17(19)13-3-7-16(8-4-13)27(26)21-9-15(25)11-24/h1-8,15,21,24-25H,9-11,20H2,(H2,19,22)
InChIKeyWLTFKCJDUPCXSI-UHFFFAOYSA-N
MW395.46 g/mol
LogP-0.21
Rot. Bonds9

About N'-[amino-[(4-fluorophenyl)methyl]amino]-4-(2,3-dihydroxypropylsulfinamoyl)benzenecarboximidamide

N'-[amino-[(4-fluorophenyl)methyl]amino]-4-(2,3-dihydroxypropylsulfinamoyl)benzenecarboximidamide (PubChem CID 156509948) has the molecular formula C17H22FN5O3S and a molecular weight of 395.46 g/mol. Its IUPAC name is N'-[amino-[(4-fluorophenyl)methyl]amino]-4-(2,3-dihydroxypropylsulfinamoyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[amino-[(4-fluorophenyl)methyl]amino]-4-(2,3-dihydroxypropylsulfinamoyl)benzenecarboximidamide
PubChem CID156509948
Molecular FormulaC17H22FN5O3S
Molecular Weight395.46 g/mol
Exact Mass395.14
IUPAC NameN'-[amino-[(4-fluorophenyl)methyl]amino]-4-(2,3-dihydroxypropylsulfinamoyl)benzenecarboximidamide
SMILESN/C(=N\N(N)Cc1ccc(F)cc1)c1ccc(S(=O)NCC(O)CO)cc1
InChIInChI=1S/C17H22FN5O3S/c18-14-5-1-12(2-6-14)10-23(20)22-17(19)13-3-7-16(8-4-13)27(26)21-9-15(25)11-24/h1-8,15,21,24-25H,9-11,20H2,(H2,19,22)
InChIKeyWLTFKCJDUPCXSI-UHFFFAOYSA-N
XLogP-0.21
TPSA137.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[(Z)-N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]carbamimidoyl]phenyl]sulfinyl-N-(cyanomethyl)carbamate
CID 156509947
4-[[(4-fluorophenyl)methyl-methylamino]methyl]benzamide
CID 47129744
2-[(Z)-[amino-(4-fluorophenyl)methylidene]amino]oxy-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 51228335
tert-butyl N-(2,3-dihydroxypropyl)-N-[(4-fluorophenyl)methyl]carbamate
CID 18933347
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl-methylamino]propan-1-one
CID 60649629
N',N'-bis[(4-fluorophenyl)methyl]propanediamide
CID 69286403
1-(4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol
CID 113318017
(S)-4-fluorobenzenesulfinamide
CID 53349357
N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]-2,3-difluoro-4-(2-hydroxyethylamino)sulfanylbenzenecarboximidamide
CID 156509992
[3-(4-fluorobenzoyl)oxy-2-hydroxypropyl] 4-fluorobenzoate
CID 19753341
4-[[ethyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 43263456
N'-hydroxy-4-[(2-hydroxypentylamino)methyl]benzenecarboximidamide
CID 113495841

Frequently Asked Questions

What is the IUPAC name of N'-[amino-[(4-fluorophenyl)methyl]amino]-4-(2,3-dihydroxypropylsulfinamoyl)benzenecarboximidamide?
The IUPAC name of N'-[amino-[(4-fluorophenyl)methyl]amino]-4-(2,3-dihydroxypropylsulfinamoyl)benzenecarboximidamide (CID 156509948) is N'-[amino-[(4-fluorophenyl)methyl]amino]-4-(2,3-dihydroxypropylsulfinamoyl)benzenecarboximidamide.
What is the SMILES notation for N'-[amino-[(4-fluorophenyl)methyl]amino]-4-(2,3-dihydroxypropylsulfinamoyl)benzenecarboximidamide?
The canonical SMILES for N'-[amino-[(4-fluorophenyl)methyl]amino]-4-(2,3-dihydroxypropylsulfinamoyl)benzenecarboximidamide is N/C(=N\N(N)Cc1ccc(F)cc1)c1ccc(S(=O)NCC(O)CO)cc1.
What is the InChIKey of N'-[amino-[(4-fluorophenyl)methyl]amino]-4-(2,3-dihydroxypropylsulfinamoyl)benzenecarboximidamide?
The InChIKey is WLTFKCJDUPCXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5O3S/c18-14-5-1-12(2-6-14)10-23(20)22-17(19)13-3-7-16(8-4-13)27(26)21-9-15(25)11-24/h1-8,15,21,24-25H,9-11,20H2,(H2,19,22).
What are the key properties of N'-[amino-[(4-fluorophenyl)methyl]amino]-4-(2,3-dihydroxypropylsulfinamoyl)benzenecarboximidamide?
N'-[amino-[(4-fluorophenyl)methyl]amino]-4-(2,3-dihydroxypropylsulfinamoyl)benzenecarboximidamide has a molecular weight of 395.46 g/mol, XLogP of -0.21, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino-[(4-fluorophenyl)methyl]amino]-4-(2,3-dihydroxypropylsulfinamoyl)benzenecarboximidamide is sourced from PubChem (CID 156509948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).