N-benzyl-N-(3-phenylprop-2-ynyl)carbamothioyl fluoride

C17H14FNS — CID 175700268

IUPACN-benzyl-N-(3-phenylprop-2-ynyl)carbamothioyl fluoride
SMILESFC(=S)N(CC#Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H14FNS/c18-17(20)19(14-16-10-5-2-6-11-16)13-7-12-15-8-3-1-4-9-15/h1-6,8-11H,13-14H2
InChIKeyCFKNHSRJKQRKMD-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.79
Rot. Bonds3

About N-benzyl-N-(3-phenylprop-2-ynyl)carbamothioyl fluoride

N-benzyl-N-(3-phenylprop-2-ynyl)carbamothioyl fluoride (PubChem CID 175700268) has the molecular formula C17H14FNS and a molecular weight of 283.37 g/mol. Its IUPAC name is N-benzyl-N-(3-phenylprop-2-ynyl)carbamothioyl fluoride.

Molecular Properties

Compound NameN-benzyl-N-(3-phenylprop-2-ynyl)carbamothioyl fluoride
PubChem CID175700268
Molecular FormulaC17H14FNS
Molecular Weight283.37 g/mol
Exact Mass283.08
IUPAC NameN-benzyl-N-(3-phenylprop-2-ynyl)carbamothioyl fluoride
SMILESFC(=S)N(CC#Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C17H14FNS/c18-17(20)19(14-16-10-5-2-6-11-16)13-7-12-15-8-3-1-4-9-15/h1-6,8-11H,13-14H2
InChIKeyCFKNHSRJKQRKMD-UHFFFAOYSA-N
XLogP3.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.79
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-benzyl-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-yn-1-amine
CID 102502892
N-[3-(4-chlorophenyl)prop-2-ynyl]-N-phenylcarbamothioyl fluoride
CID 175700261
N'-benzyl-N'-(3-phenylprop-2-ynyl)propane-1,3-diamine
CID 107366878
bis(N,N-dibenzylcarbamodithioate);zinc
CID 4641127
1,1-dibenzylthiourea
CID 3517261
tris(N,N-dibenzylcarbamodithioate);lanthanum(3+)
CID 164580455
N,N-dibenzyl-3-(4-fluorophenyl)prop-2-ynamide
CID 169084149
3-(4-chlorophenyl)prop-2-ynyl-[(3,4-difluorophenyl)methyl]carbamic acid
CID 141183976
1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylthiourea
CID 53320206
CID 175899509
CID 175899509
3-[[ethyl(3-phenylprop-2-ynyl)amino]methyl]phenol
CID 139688349
N,N,N',N'-tetrabenzylhexa-2,4-diyne-1,6-diamine
CID 11155599

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(3-phenylprop-2-ynyl)carbamothioyl fluoride?
The IUPAC name of N-benzyl-N-(3-phenylprop-2-ynyl)carbamothioyl fluoride (CID 175700268) is N-benzyl-N-(3-phenylprop-2-ynyl)carbamothioyl fluoride.
What is the SMILES notation for N-benzyl-N-(3-phenylprop-2-ynyl)carbamothioyl fluoride?
The canonical SMILES for N-benzyl-N-(3-phenylprop-2-ynyl)carbamothioyl fluoride is FC(=S)N(CC#Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-(3-phenylprop-2-ynyl)carbamothioyl fluoride?
The InChIKey is CFKNHSRJKQRKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNS/c18-17(20)19(14-16-10-5-2-6-11-16)13-7-12-15-8-3-1-4-9-15/h1-6,8-11H,13-14H2.
What are the key properties of N-benzyl-N-(3-phenylprop-2-ynyl)carbamothioyl fluoride?
N-benzyl-N-(3-phenylprop-2-ynyl)carbamothioyl fluoride has a molecular weight of 283.37 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(3-phenylprop-2-ynyl)carbamothioyl fluoride is sourced from PubChem (CID 175700268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).