O-methyl N-[[1-[3-fluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate

C16H13FN6OS — CID 58758305

IUPACO-methyl N-[[1-[3-fluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
SMILES[C-]#[N+]c1ccn(-c2ccc(-n3cc(CNC(=S)OC)nn3)cc2F)c1
InChIInChI=1S/C16H13FN6OS/c1-18-11-5-6-22(9-11)15-4-3-13(7-14(15)17)23-10-12(20-21-23)8-19-16(25)24-2/h3-7,9-10H,8H2,2H3,(H,19,25)
InChIKeyFELFPKFCIJVCFH-UHFFFAOYSA-N
MW356.39 g/mol
LogP2.77
Rot. Bonds4

About O-methyl N-[[1-[3-fluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate

O-methyl N-[[1-[3-fluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate (PubChem CID 58758305) has the molecular formula C16H13FN6OS and a molecular weight of 356.39 g/mol. Its IUPAC name is O-methyl N-[[1-[3-fluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[1-[3-fluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
PubChem CID58758305
Molecular FormulaC16H13FN6OS
Molecular Weight356.39 g/mol
Exact Mass356.09
IUPAC NameO-methyl N-[[1-[3-fluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
SMILES[C-]#[N+]c1ccn(-c2ccc(-n3cc(CNC(=S)OC)nn3)cc2F)c1
InChIInChI=1S/C16H13FN6OS/c1-18-11-5-6-22(9-11)15-4-3-13(7-14(15)17)23-10-12(20-21-23)8-19-16(25)24-2/h3-7,9-10H,8H2,2H3,(H,19,25)
InChIKeyFELFPKFCIJVCFH-UHFFFAOYSA-N
XLogP2.77
TPSA61.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[1-[3-fluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate?
The IUPAC name of O-methyl N-[[1-[3-fluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate (CID 58758305) is O-methyl N-[[1-[3-fluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[1-[3-fluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[1-[3-fluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate is [C-]#[N+]c1ccn(-c2ccc(-n3cc(CNC(=S)OC)nn3)cc2F)c1.
What is the InChIKey of O-methyl N-[[1-[3-fluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate?
The InChIKey is FELFPKFCIJVCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6OS/c1-18-11-5-6-22(9-11)15-4-3-13(7-14(15)17)23-10-12(20-21-23)8-19-16(25)24-2/h3-7,9-10H,8H2,2H3,(H,19,25).
What are the key properties of O-methyl N-[[1-[3-fluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate?
O-methyl N-[[1-[3-fluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate has a molecular weight of 356.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[[1-[3-fluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate is sourced from PubChem (CID 58758305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).