4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide

C15H18FN3OS — CID 77061661

IUPAC4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1cc(CNCc2ccc(C(N)=NO)cc2F)sc1C
InChIInChI=1S/C15H18FN3OS/c1-9-5-13(21-10(9)2)8-18-7-12-4-3-11(6-14(12)16)15(17)19-20/h3-6,18,20H,7-8H2,1-2H3,(H2,17,19)
InChIKeyZQFBJOFYTMNFAE-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.89
Rot. Bonds5

About 4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide

4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 77061661) has the molecular formula C15H18FN3OS and a molecular weight of 307.39 g/mol. Its IUPAC name is 4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID77061661
Molecular FormulaC15H18FN3OS
Molecular Weight307.39 g/mol
Exact Mass307.12
IUPAC Name4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1cc(CNCc2ccc(C(N)=NO)cc2F)sc1C
InChIInChI=1S/C15H18FN3OS/c1-9-5-13(21-10(9)2)8-18-7-12-4-3-11(6-14(12)16)15(17)19-20/h3-6,18,20H,7-8H2,1-2H3,(H2,17,19)
InChIKeyZQFBJOFYTMNFAE-UHFFFAOYSA-N
XLogP2.89
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 77061661) is 4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is Cc1cc(CNCc2ccc(C(N)=NO)cc2F)sc1C.
What is the InChIKey of 4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is ZQFBJOFYTMNFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3OS/c1-9-5-13(21-10(9)2)8-18-7-12-4-3-11(6-14(12)16)15(17)19-20/h3-6,18,20H,7-8H2,1-2H3,(H2,17,19).
What are the key properties of 4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 307.39 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77061661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).