O-methyl N-[(4-amino-3-fluorophenyl)-(2H-triazol-4-yl)methyl]carbamothioate

C11H12FN5OS — CID 87912837

IUPACO-methyl N-[(4-amino-3-fluorophenyl)-(2H-triazol-4-yl)methyl]carbamothioate
SMILESCOC(=S)NC(c1ccc(N)c(F)c1)c1cn[nH]n1
InChIInChI=1S/C11H12FN5OS/c1-18-11(19)15-10(9-5-14-17-16-9)6-2-3-8(13)7(12)4-6/h2-5,10H,13H2,1H3,(H,15,19)(H,14,16,17)
InChIKeyMTKMNOYNNKGZCI-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.14
Rot. Bonds3

About O-methyl N-[(4-amino-3-fluorophenyl)-(2H-triazol-4-yl)methyl]carbamothioate

O-methyl N-[(4-amino-3-fluorophenyl)-(2H-triazol-4-yl)methyl]carbamothioate (PubChem CID 87912837) has the molecular formula C11H12FN5OS and a molecular weight of 281.32 g/mol. Its IUPAC name is O-methyl N-[(4-amino-3-fluorophenyl)-(2H-triazol-4-yl)methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[(4-amino-3-fluorophenyl)-(2H-triazol-4-yl)methyl]carbamothioate
PubChem CID87912837
Molecular FormulaC11H12FN5OS
Molecular Weight281.32 g/mol
Exact Mass281.07
IUPAC NameO-methyl N-[(4-amino-3-fluorophenyl)-(2H-triazol-4-yl)methyl]carbamothioate
SMILESCOC(=S)NC(c1ccc(N)c(F)c1)c1cn[nH]n1
InChIInChI=1S/C11H12FN5OS/c1-18-11(19)15-10(9-5-14-17-16-9)6-2-3-8(13)7(12)4-6/h2-5,10H,13H2,1H3,(H,15,19)(H,14,16,17)
InChIKeyMTKMNOYNNKGZCI-UHFFFAOYSA-N
XLogP1.14
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

O-methyl N-[[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-(2H-triazol-4-yl)methyl]carbamothioate
CID 91153496
O-methyl N-[[4-[4-(3-amino-3-oxopropanoyl)piperazin-1-yl]-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate
CID 90984982
[(3-fluoro-4-methylphenyl)-(2H-triazol-4-yl)methyl]hydrazine
CID 107130852
2-amino-2-(4-amino-3-fluorophenyl)ethanol
CID 55283111
2-(4-amino-3-fluorophenyl)propanoate
CID 86609171
1-(4-amino-3-fluorophenyl)-2-(ethylamino)ethanol
CID 13355738
1-(4-amino-3-fluorophenyl)-2-(propan-2-ylamino)ethanol
CID 13355733
methyl (2S,3S)-3-(4-amino-3-fluorophenyl)-2-methyl-2-(propanoylamino)butanoate
CID 154677551
2-fluoro-4-[(1S)-1-(2-methylpropylamino)ethyl]aniline
CID 28964039
methyl 3-(4-amino-3-fluorophenyl)sulfanyl-2-bromopropanoate
CID 81091420
methyl (2S)-2-[(4-amino-3-fluorobenzoyl)amino]propanoate
CID 55159256
2-(4-amino-3-fluorophenyl)butanoic acid
CID 67087857

Frequently Asked Questions

What is the IUPAC name of O-methyl N-[(4-amino-3-fluorophenyl)-(2H-triazol-4-yl)methyl]carbamothioate?
The IUPAC name of O-methyl N-[(4-amino-3-fluorophenyl)-(2H-triazol-4-yl)methyl]carbamothioate (CID 87912837) is O-methyl N-[(4-amino-3-fluorophenyl)-(2H-triazol-4-yl)methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[(4-amino-3-fluorophenyl)-(2H-triazol-4-yl)methyl]carbamothioate?
The canonical SMILES for O-methyl N-[(4-amino-3-fluorophenyl)-(2H-triazol-4-yl)methyl]carbamothioate is COC(=S)NC(c1ccc(N)c(F)c1)c1cn[nH]n1.
What is the InChIKey of O-methyl N-[(4-amino-3-fluorophenyl)-(2H-triazol-4-yl)methyl]carbamothioate?
The InChIKey is MTKMNOYNNKGZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5OS/c1-18-11(19)15-10(9-5-14-17-16-9)6-2-3-8(13)7(12)4-6/h2-5,10H,13H2,1H3,(H,15,19)(H,14,16,17).
What are the key properties of O-methyl N-[(4-amino-3-fluorophenyl)-(2H-triazol-4-yl)methyl]carbamothioate?
O-methyl N-[(4-amino-3-fluorophenyl)-(2H-triazol-4-yl)methyl]carbamothioate has a molecular weight of 281.32 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[(4-amino-3-fluorophenyl)-(2H-triazol-4-yl)methyl]carbamothioate is sourced from PubChem (CID 87912837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).