N-[3-(4-chlorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride

C16H11ClFNS — CID 175700261

IUPACN-[3-(4-chlorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride
SMILESFC(=S)N(CC#Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H11ClFNS/c17-14-10-8-13(9-11-14)5-4-12-19(16(18)20)15-6-2-1-3-7-15/h1-3,6-11H,12H2
InChIKeyJEAPFCOVFKHVDZ-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.45
Rot. Bonds2

About N-[3-(4-chlorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride

N-[3-(4-chlorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride (PubChem CID 175700261) has the molecular formula C16H11ClFNS and a molecular weight of 303.79 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride.

Molecular Properties

Compound NameN-[3-(4-chlorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride
PubChem CID175700261
Molecular FormulaC16H11ClFNS
Molecular Weight303.79 g/mol
Exact Mass303.03
IUPAC NameN-[3-(4-chlorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride
SMILESFC(=S)N(CC#Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H11ClFNS/c17-14-10-8-13(9-11-14)5-4-12-19(16(18)20)15-6-2-1-3-7-15/h1-3,6-11H,12H2
InChIKeyJEAPFCOVFKHVDZ-UHFFFAOYSA-N
XLogP4.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.45
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-cyanophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride
CID 175700264
N-[3-(2-fluorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride
CID 175700262
N-benzyl-N-(3-phenylprop-2-ynyl)carbamothioyl fluoride
CID 175700268
[3-chloro-N-(3-phenylprop-2-ynyl)anilino] thiohypofluorite
CID 163215027
methyl N-benzyl-N-(4-chlorophenyl)carbamodithioate
CID 10968829
3-(4-chlorophenyl)prop-2-ynyl-[(3,4-difluorophenyl)methyl]carbamic acid
CID 141183976
1-chloro-4-(3-phenylprop-2-ynyl)benzene
CID 71393321
4-(4-chlorophenyl)-1-phenylbut-3-yn-1-ol
CID 166064511
N-[3-(4-hydroxyphenyl)prop-2-ynyl]-N-phenylpentanamide
CID 126509432
3-(4-chlorophenyl)-N,N-dipropylprop-2-yn-1-amine;hydrochloride
CID 3049689
3-(4-chlorophenyl)-N-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)prop-2-yn-1-amine
CID 84586318
1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene
CID 69325008

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride?
The IUPAC name of N-[3-(4-chlorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride (CID 175700261) is N-[3-(4-chlorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride.
What is the SMILES notation for N-[3-(4-chlorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride?
The canonical SMILES for N-[3-(4-chlorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride is FC(=S)N(CC#Cc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[3-(4-chlorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride?
The InChIKey is JEAPFCOVFKHVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFNS/c17-14-10-8-13(9-11-14)5-4-12-19(16(18)20)15-6-2-1-3-7-15/h1-3,6-11H,12H2.
What are the key properties of N-[3-(4-chlorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride?
N-[3-(4-chlorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride has a molecular weight of 303.79 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride is sourced from PubChem (CID 175700261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).