2-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide

C14H14FN3OS — CID 115368302

IUPAC2-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide
SMILESCOc1cc(CNc2ccc(C(N)=S)c(F)c2)ccn1
InChIInChI=1S/C14H14FN3OS/c1-19-13-6-9(4-5-17-13)8-18-10-2-3-11(14(16)20)12(15)7-10/h2-7,18H,8H2,1H3,(H2,16,20)
InChIKeyWZHRJCRXISRIFY-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.48
Rot. Bonds5

About 2-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide

2-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide (PubChem CID 115368302) has the molecular formula C14H14FN3OS and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide
PubChem CID115368302
Molecular FormulaC14H14FN3OS
Molecular Weight291.35 g/mol
Exact Mass291.08
IUPAC Name2-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide
SMILESCOc1cc(CNc2ccc(C(N)=S)c(F)c2)ccn1
InChIInChI=1S/C14H14FN3OS/c1-19-13-6-9(4-5-17-13)8-18-10-2-3-11(14(16)20)12(15)7-10/h2-7,18H,8H2,1H3,(H2,16,20)
InChIKeyWZHRJCRXISRIFY-UHFFFAOYSA-N
XLogP2.48
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,5-difluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide
CID 81286754
6-[(2-methoxy-4-pyridinyl)methylamino]pyridine-3-carbothioamide
CID 62989476
4-fluoro-5-iodo-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 66100905
2-fluoro-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
CID 115368501
3,4-difluoro-2-N-[(2-methoxy-4-pyridinyl)methyl]benzene-1,2-diamine
CID 62991499
5-[(2-methoxy-4-pyridinyl)methylamino]pyridine-2-carboxylic acid
CID 113321615
2-amino-3-fluoro-6-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 83207084
2-fluoro-4-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide
CID 113295875
5-amino-2-[(2-methoxy-4-pyridinyl)methylamino]benzamide
CID 62990349
1-(3-fluoro-4-methylphenyl)-3-[(2-methoxy-4-pyridinyl)methyl]urea
CID 47032224
3-N-ethyl-5-N-[(2-methoxy-4-pyridinyl)methyl]pyridine-3,5-diamine
CID 104534447
2-fluoro-4-[2-(3-methylphenoxy)ethylamino]benzenecarbothioamide
CID 115368176

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide (CID 115368302) is 2-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide is COc1cc(CNc2ccc(C(N)=S)c(F)c2)ccn1.
What is the InChIKey of 2-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide?
The InChIKey is WZHRJCRXISRIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3OS/c1-19-13-6-9(4-5-17-13)8-18-10-2-3-11(14(16)20)12(15)7-10/h2-7,18H,8H2,1H3,(H2,16,20).
What are the key properties of 2-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide?
2-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide has a molecular weight of 291.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(2-methoxy-4-pyridinyl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 115368302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).