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

C17H11FN2S — CID 175700264

IUPACN-[3-(4-cyanophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride
SMILESN#Cc1ccc(C#CCN(C(F)=S)c2ccccc2)cc1
InChIInChI=1S/C17H11FN2S/c18-17(21)20(16-6-2-1-3-7-16)12-4-5-14-8-10-15(13-19)11-9-14/h1-3,6-11H,12H2
InChIKeyATYRTLYEZQBXTK-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.67
Rot. Bonds2

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

N-[3-(4-cyanophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride (PubChem CID 175700264) has the molecular formula C17H11FN2S and a molecular weight of 294.35 g/mol. Its IUPAC name is N-[3-(4-cyanophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride.

Molecular Properties

Compound NameN-[3-(4-cyanophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride
PubChem CID175700264
Molecular FormulaC17H11FN2S
Molecular Weight294.35 g/mol
Exact Mass294.06
IUPAC NameN-[3-(4-cyanophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride
SMILESN#Cc1ccc(C#CCN(C(F)=S)c2ccccc2)cc1
InChIInChI=1S/C17H11FN2S/c18-17(21)20(16-6-2-1-3-7-16)12-4-5-14-8-10-15(13-19)11-9-14/h1-3,6-11H,12H2
InChIKeyATYRTLYEZQBXTK-UHFFFAOYSA-N
XLogP3.67
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-fluorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride
CID 175700262
N-[(4-cyanophenyl)methyl]-N,2-diphenylprop-2-enethioamide
CID 101039685
phenyl N-(cyanomethyl)-N-phenylcarbamodithioate
CID 175069837
N-[3-(4-hydroxyphenyl)prop-2-ynyl]-N-phenylpentanamide
CID 126509432
4-(4-cyanophenyl)but-3-ynoic acid
CID 91875085
4-(3-bromoprop-1-ynyl)benzonitrile
CID 86204167
2-(N-acetyl-4-cyanoanilino)-N-benzyl-N-phenylacetamide
CID 113181175
(14N)benzonitrile
CID 102268532
1-(4-cyanophenyl)-1-(thiophen-2-ylmethyl)thiourea
CID 54559267
(4-cyanophenyl)methyl benzenecarbodithioate
CID 101118786
benzonitrile;hypoiodous acid
CID 174504508

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-cyanophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride?
The IUPAC name of N-[3-(4-cyanophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride (CID 175700264) is N-[3-(4-cyanophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride.
What is the SMILES notation for N-[3-(4-cyanophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride?
The canonical SMILES for N-[3-(4-cyanophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride is N#Cc1ccc(C#CCN(C(F)=S)c2ccccc2)cc1.
What is the InChIKey of N-[3-(4-cyanophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride?
The InChIKey is ATYRTLYEZQBXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2S/c18-17(21)20(16-6-2-1-3-7-16)12-4-5-14-8-10-15(13-19)11-9-14/h1-3,6-11H,12H2.
What are the key properties of N-[3-(4-cyanophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride?
N-[3-(4-cyanophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride has a molecular weight of 294.35 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-cyanophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride is sourced from PubChem (CID 175700264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).