N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]-2,3-difluoro-4-(2-hydroxyethylamino)sulfanylbenzenecarboximidamide

C15H17F3N6OS — CID 156509992

IUPACN'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]-2,3-difluoro-4-(2-hydroxyethylamino)sulfanylbenzenecarboximidamide
SMILESN/C(=N\N(N)Cc1ccc(F)cn1)c1ccc(SNCCO)c(F)c1F
InChIInChI=1S/C15H17F3N6OS/c16-9-1-2-10(21-7-9)8-24(20)23-15(19)11-3-4-12(14(18)13(11)17)26-22-5-6-25/h1-4,7,22,25H,5-6,8,20H2,(H2,19,23)
InChIKeyXCNBLHZJLVABKK-UHFFFAOYSA-N
MW386.40 g/mol
LogP1.08
Rot. Bonds8

About N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]-2,3-difluoro-4-(2-hydroxyethylamino)sulfanylbenzenecarboximidamide

N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]-2,3-difluoro-4-(2-hydroxyethylamino)sulfanylbenzenecarboximidamide (PubChem CID 156509992) has the molecular formula C15H17F3N6OS and a molecular weight of 386.40 g/mol. Its IUPAC name is N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]-2,3-difluoro-4-(2-hydroxyethylamino)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]-2,3-difluoro-4-(2-hydroxyethylamino)sulfanylbenzenecarboximidamide
PubChem CID156509992
Molecular FormulaC15H17F3N6OS
Molecular Weight386.40 g/mol
Exact Mass386.11
IUPAC NameN'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]-2,3-difluoro-4-(2-hydroxyethylamino)sulfanylbenzenecarboximidamide
SMILESN/C(=N\N(N)Cc1ccc(F)cn1)c1ccc(SNCCO)c(F)c1F
InChIInChI=1S/C15H17F3N6OS/c16-9-1-2-10(21-7-9)8-24(20)23-15(19)11-3-4-12(14(18)13(11)17)26-22-5-6-25/h1-4,7,22,25H,5-6,8,20H2,(H2,19,23)
InChIKeyXCNBLHZJLVABKK-UHFFFAOYSA-N
XLogP1.08
TPSA112.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]-2,3-difluoro-4-(2-hydroxyethylamino)sulfanylbenzenecarboximidamide?
The IUPAC name of N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]-2,3-difluoro-4-(2-hydroxyethylamino)sulfanylbenzenecarboximidamide (CID 156509992) is N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]-2,3-difluoro-4-(2-hydroxyethylamino)sulfanylbenzenecarboximidamide.
What is the SMILES notation for N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]-2,3-difluoro-4-(2-hydroxyethylamino)sulfanylbenzenecarboximidamide?
The canonical SMILES for N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]-2,3-difluoro-4-(2-hydroxyethylamino)sulfanylbenzenecarboximidamide is N/C(=N\N(N)Cc1ccc(F)cn1)c1ccc(SNCCO)c(F)c1F.
What is the InChIKey of N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]-2,3-difluoro-4-(2-hydroxyethylamino)sulfanylbenzenecarboximidamide?
The InChIKey is XCNBLHZJLVABKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6OS/c16-9-1-2-10(21-7-9)8-24(20)23-15(19)11-3-4-12(14(18)13(11)17)26-22-5-6-25/h1-4,7,22,25H,5-6,8,20H2,(H2,19,23).
What are the key properties of N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]-2,3-difluoro-4-(2-hydroxyethylamino)sulfanylbenzenecarboximidamide?
N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]-2,3-difluoro-4-(2-hydroxyethylamino)sulfanylbenzenecarboximidamide has a molecular weight of 386.40 g/mol, XLogP of 1.08, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino-[(5-fluoro-2-pyridinyl)methyl]amino]-2,3-difluoro-4-(2-hydroxyethylamino)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 156509992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).