2-fluoro-5-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzenecarbothioamide

C16H18FN3S — CID 107879722

IUPAC2-fluoro-5-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzenecarbothioamide
SMILESCc1nc2c(n1Cc1ccc(F)c(C(N)=S)c1)CCCC2
InChIInChI=1S/C16H18FN3S/c1-10-19-14-4-2-3-5-15(14)20(10)9-11-6-7-13(17)12(8-11)16(18)21/h6-8H,2-5,9H2,1H3,(H2,18,21)
InChIKeyYRDRPSUFKCLEIK-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.89
Rot. Bonds3

About 2-fluoro-5-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzenecarbothioamide

2-fluoro-5-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzenecarbothioamide (PubChem CID 107879722) has the molecular formula C16H18FN3S and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-fluoro-5-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzenecarbothioamide
PubChem CID107879722
Molecular FormulaC16H18FN3S
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC Name2-fluoro-5-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzenecarbothioamide
SMILESCc1nc2c(n1Cc1ccc(F)c(C(N)=S)c1)CCCC2
InChIInChI=1S/C16H18FN3S/c1-10-19-14-4-2-3-5-15(14)20(10)9-11-6-7-13(17)12(8-11)16(18)21/h6-8H,2-5,9H2,1H3,(H2,18,21)
InChIKeyYRDRPSUFKCLEIK-UHFFFAOYSA-N
XLogP2.89
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-fluoro-5-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzenecarbothioamide (CID 107879722) is 2-fluoro-5-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzenecarbothioamide is Cc1nc2c(n1Cc1ccc(F)c(C(N)=S)c1)CCCC2.
What is the InChIKey of 2-fluoro-5-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzenecarbothioamide?
The InChIKey is YRDRPSUFKCLEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3S/c1-10-19-14-4-2-3-5-15(14)20(10)9-11-6-7-13(17)12(8-11)16(18)21/h6-8H,2-5,9H2,1H3,(H2,18,21).
What are the key properties of 2-fluoro-5-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzenecarbothioamide?
2-fluoro-5-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzenecarbothioamide has a molecular weight of 303.41 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 107879722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).