O-methyl N-[[1-[3,5-difluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate

C16H12F2N6OS — CID 58758315

IUPACO-methyl N-[[1-[3,5-difluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
SMILES[C-]#[N+]c1ccn(-c2c(F)cc(-n3cc(CNC(=S)OC)nn3)cc2F)c1
InChIInChI=1S/C16H12F2N6OS/c1-19-10-3-4-23(8-10)15-13(17)5-12(6-14(15)18)24-9-11(21-22-24)7-20-16(26)25-2/h3-6,8-9H,7H2,2H3,(H,20,26)
InChIKeyCECFKINDXURLQU-UHFFFAOYSA-N
MW374.38 g/mol
LogP2.91
Rot. Bonds4

About O-methyl N-[[1-[3,5-difluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate

O-methyl N-[[1-[3,5-difluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate (PubChem CID 58758315) has the molecular formula C16H12F2N6OS and a molecular weight of 374.38 g/mol. Its IUPAC name is O-methyl N-[[1-[3,5-difluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[1-[3,5-difluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
PubChem CID58758315
Molecular FormulaC16H12F2N6OS
Molecular Weight374.38 g/mol
Exact Mass374.08
IUPAC NameO-methyl N-[[1-[3,5-difluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate
SMILES[C-]#[N+]c1ccn(-c2c(F)cc(-n3cc(CNC(=S)OC)nn3)cc2F)c1
InChIInChI=1S/C16H12F2N6OS/c1-19-10-3-4-23(8-10)15-13(17)5-12(6-14(15)18)24-9-11(21-22-24)7-20-16(26)25-2/h3-6,8-9H,7H2,2H3,(H,20,26)
InChIKeyCECFKINDXURLQU-UHFFFAOYSA-N
XLogP2.91
TPSA61.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 52.91
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-[3,5-difluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate?
The IUPAC name of O-methyl N-[[1-[3,5-difluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate (CID 58758315) is O-methyl N-[[1-[3,5-difluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[1-[3,5-difluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[1-[3,5-difluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate is [C-]#[N+]c1ccn(-c2c(F)cc(-n3cc(CNC(=S)OC)nn3)cc2F)c1.
What is the InChIKey of O-methyl N-[[1-[3,5-difluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate?
The InChIKey is CECFKINDXURLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N6OS/c1-19-10-3-4-23(8-10)15-13(17)5-12(6-14(15)18)24-9-11(21-22-24)7-20-16(26)25-2/h3-6,8-9H,7H2,2H3,(H,20,26).
What are the key properties of O-methyl N-[[1-[3,5-difluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate?
O-methyl N-[[1-[3,5-difluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate has a molecular weight of 374.38 g/mol, XLogP of 2.91, 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-[3,5-difluoro-4-(3-isocyanopyrrol-1-yl)phenyl]triazol-4-yl]methyl]carbamothioate is sourced from PubChem (CID 58758315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).