2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide

C15H15FN2OS — CID 81306829

IUPAC2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(NCc2cccc(F)c2)c1
InChIInChI=1S/C15H15FN2OS/c1-19-12-5-6-13(15(17)20)14(8-12)18-9-10-3-2-4-11(16)7-10/h2-8,18H,9H2,1H3,(H2,17,20)
InChIKeyOYXPISANLFUSHP-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.08
Rot. Bonds5

About 2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide

2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide (PubChem CID 81306829) has the molecular formula C15H15FN2OS and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide
PubChem CID81306829
Molecular FormulaC15H15FN2OS
Molecular Weight290.36 g/mol
Exact Mass290.09
IUPAC Name2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(NCc2cccc(F)c2)c1
InChIInChI=1S/C15H15FN2OS/c1-19-12-5-6-13(15(17)20)14(8-12)18-9-10-3-2-4-11(16)7-10/h2-8,18H,9H2,1H3,(H2,17,20)
InChIKeyOYXPISANLFUSHP-UHFFFAOYSA-N
XLogP3.08
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzenecarbothioamide
CID 107934495
2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide
CID 81297627
2-[(3-methoxyphenyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928607
N-[(3-fluorophenyl)methyl]-5-methoxypyridin-2-amine
CID 103802193
4-methoxy-2-(pentylamino)benzenecarbothioamide
CID 81305642
2-(2-bromo-5-fluoroanilino)-4-methoxybenzenecarbothioamide
CID 107635649
2-[(3-fluorophenyl)methoxy]-4-methoxybenzamide
CID 17495497
3,5-difluoro-4-[(3-methoxyphenyl)methylamino]benzenecarbothioamide
CID 81285851
2-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 81304297
4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide
CID 104761774
[3-[(2-amino-5-methoxyanilino)methyl]phenyl]methanol
CID 107231944
4-fluoro-2-iodo-N-[(3-methoxyphenyl)methyl]aniline
CID 79768483

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide (CID 81306829) is 2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)c(NCc2cccc(F)c2)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide?
The InChIKey is OYXPISANLFUSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2OS/c1-19-12-5-6-13(15(17)20)14(8-12)18-9-10-3-2-4-11(16)7-10/h2-8,18H,9H2,1H3,(H2,17,20).
What are the key properties of 2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide?
2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide has a molecular weight of 290.36 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylamino]-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 81306829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).