O-methyl N-[[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate

C16H12F2N6OS — CID 87912882

IUPACO-methyl N-[[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate
SMILESCOC(=S)NC(c1cc(F)c(-n2ccc(C#N)c2)c(F)c1)c1cn[nH]n1
InChIInChI=1S/C16H12F2N6OS/c1-25-16(26)21-14(13-7-20-23-22-13)10-4-11(17)15(12(18)5-10)24-3-2-9(6-19)8-24/h2-5,7-8,14H,1H3,(H,21,26)(H,20,22,23)
InChIKeyVHDQKOCWJPLNTM-UHFFFAOYSA-N
MW374.38 g/mol
LogP2.36
Rot. Bonds4

About O-methyl N-[[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate

O-methyl N-[[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate (PubChem CID 87912882) has the molecular formula C16H12F2N6OS and a molecular weight of 374.38 g/mol. Its IUPAC name is O-methyl N-[[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate
PubChem CID87912882
Molecular FormulaC16H12F2N6OS
Molecular Weight374.38 g/mol
Exact Mass374.08
IUPAC NameO-methyl N-[[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate
SMILESCOC(=S)NC(c1cc(F)c(-n2ccc(C#N)c2)c(F)c1)c1cn[nH]n1
InChIInChI=1S/C16H12F2N6OS/c1-25-16(26)21-14(13-7-20-23-22-13)10-4-11(17)15(12(18)5-10)24-3-2-9(6-19)8-24/h2-5,7-8,14H,1H3,(H,21,26)(H,20,22,23)
InChIKeyVHDQKOCWJPLNTM-UHFFFAOYSA-N
XLogP2.36
TPSA91.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-methyl N-[[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate?
The IUPAC name of O-methyl N-[[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate (CID 87912882) is O-methyl N-[[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate.
What is the SMILES notation for O-methyl N-[[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate?
The canonical SMILES for O-methyl N-[[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate is COC(=S)NC(c1cc(F)c(-n2ccc(C#N)c2)c(F)c1)c1cn[nH]n1.
What is the InChIKey of O-methyl N-[[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate?
The InChIKey is VHDQKOCWJPLNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N6OS/c1-25-16(26)21-14(13-7-20-23-22-13)10-4-11(17)15(12(18)5-10)24-3-2-9(6-19)8-24/h2-5,7-8,14H,1H3,(H,21,26)(H,20,22,23).
What are the key properties of O-methyl N-[[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate?
O-methyl N-[[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate has a molecular weight of 374.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[[4-(3-cyanopyrrol-1-yl)-3,5-difluorophenyl]-(2H-triazol-4-yl)methyl]carbamothioate is sourced from PubChem (CID 87912882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).