N-[3-(2-fluorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride

C16H11F2NS — CID 175700262

IUPACN-[3-(2-fluorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride
SMILESFC(=S)N(CC#Cc1ccccc1F)c1ccccc1
InChIInChI=1S/C16H11F2NS/c17-15-11-5-4-7-13(15)8-6-12-19(16(18)20)14-9-2-1-3-10-14/h1-5,7,9-11H,12H2
InChIKeyXRAHZWVOUUCCGW-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.94
Rot. Bonds2

About N-[3-(2-fluorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride

N-[3-(2-fluorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride (PubChem CID 175700262) has the molecular formula C16H11F2NS and a molecular weight of 287.33 g/mol. Its IUPAC name is N-[3-(2-fluorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride.

Molecular Properties

Compound NameN-[3-(2-fluorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride
PubChem CID175700262
Molecular FormulaC16H11F2NS
Molecular Weight287.33 g/mol
Exact Mass287.06
IUPAC NameN-[3-(2-fluorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride
SMILESFC(=S)N(CC#Cc1ccccc1F)c1ccccc1
InChIInChI=1S/C16H11F2NS/c17-15-11-5-4-7-13(15)8-6-12-19(16(18)20)14-9-2-1-3-10-14/h1-5,7,9-11H,12H2
InChIKeyXRAHZWVOUUCCGW-UHFFFAOYSA-N
XLogP3.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-chlorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride
CID 175700261
N-[3-(4-cyanophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride
CID 175700264
1-(3-chloroprop-1-ynyl)-2-fluorobenzene
CID 62491037
3-(2-fluorophenyl)prop-2-yn-1-amine;hydrochloride
CID 75365738
N-benzyl-N-(3-phenylprop-2-ynyl)carbamothioyl fluoride
CID 175700268
(2-fluorophenyl)methyl-phenylcarbamic acid
CID 68974867
CID 66647890
CID 66647890
1-fluoro-2-tridec-1-ynylbenzene
CID 162401723
1-(3-azidoprop-1-ynyl)-2-fluorobenzene
CID 151883357
1-benzyl-3-[3-(2-fluorophenyl)prop-2-ynyl]urea
CID 90552583
N-(cyanomethyl)-2-fluoro-N-phenylbenzamide
CID 82131953
1-[3-(dimethylsulfamoylamino)prop-1-ynyl]-2-fluorobenzene
CID 90552626

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-fluorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride?
The IUPAC name of N-[3-(2-fluorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride (CID 175700262) is N-[3-(2-fluorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride.
What is the SMILES notation for N-[3-(2-fluorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride?
The canonical SMILES for N-[3-(2-fluorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride is FC(=S)N(CC#Cc1ccccc1F)c1ccccc1.
What is the InChIKey of N-[3-(2-fluorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride?
The InChIKey is XRAHZWVOUUCCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NS/c17-15-11-5-4-7-13(15)8-6-12-19(16(18)20)14-9-2-1-3-10-14/h1-5,7,9-11H,12H2.
What are the key properties of N-[3-(2-fluorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride?
N-[3-(2-fluorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride has a molecular weight of 287.33 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-fluorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride is sourced from PubChem (CID 175700262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).