N'-hydroxy-4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide

C11H13F3N2O2S — CID 77112989

IUPACN'-hydroxy-4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide
SMILESNC(=NO)c1ccc(SCCCO)cc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O2S/c12-11(13,14)9-6-7(19-5-1-4-17)2-3-8(9)10(15)16-18/h2-3,6,17-18H,1,4-5H2,(H2,15,16)
InChIKeyLAPSGSNOPKZIKY-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.27
Rot. Bonds5

About N'-hydroxy-4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide

N'-hydroxy-4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 77112989) has the molecular formula C11H13F3N2O2S and a molecular weight of 294.30 g/mol. Its IUPAC name is N'-hydroxy-4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID77112989
Molecular FormulaC11H13F3N2O2S
Molecular Weight294.30 g/mol
Exact Mass294.06
IUPAC NameN'-hydroxy-4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide
SMILESNC(=NO)c1ccc(SCCCO)cc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O2S/c12-11(13,14)9-6-7(19-5-1-4-17)2-3-8(9)10(15)16-18/h2-3,6,17-18H,1,4-5H2,(H2,15,16)
InChIKeyLAPSGSNOPKZIKY-UHFFFAOYSA-N
XLogP2.27
TPSA78.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzoic acid
CID 66126196
4-butoxy-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide
CID 43267718
N'-hydroxy-4-(1H-1,2,4-triazol-5-ylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide
CID 43321006
N'-hydroxy-2-(3-hydroxypropylsulfanyl)benzenecarboximidamide
CID 77112944
2-chloro-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide
CID 66114956
1-[2-amino-4-(3-hydroxypropylsulfanyl)phenyl]ethanone
CID 104529484
3-(4-aminophenyl)sulfanylpropan-1-ol
CID 43299111
methyl N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]carbamate
CID 77070330
3-(3-hydroxypropylsulfanyl)phenol
CID 70270540
2-cyclopropyl-N-[4-(N'-hydroxycarbamimidoyl)-3-(trifluoromethyl)phenyl]acetamide
CID 77070362
2-[4-pentylsulfanyl-2-(trifluoromethyl)phenyl]ethanamine
CID 107762363
5-(3,4-dimethylphenyl)sulfanyl-N'-hydroxypentanimidamide
CID 109374811

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide (CID 77112989) is N'-hydroxy-4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide is NC(=NO)c1ccc(SCCCO)cc1C(F)(F)F.
What is the InChIKey of N'-hydroxy-4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is LAPSGSNOPKZIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2S/c12-11(13,14)9-6-7(19-5-1-4-17)2-3-8(9)10(15)16-18/h2-3,6,17-18H,1,4-5H2,(H2,15,16).
What are the key properties of N'-hydroxy-4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide?
N'-hydroxy-4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 294.30 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-(3-hydroxypropylsulfanyl)-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 77112989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).