bis(4-fluorophenyl)methyl N'-propylcarbamimidothioate

C17H18F2N2S — CID 8775374

IUPACbis(4-fluorophenyl)methyl N'-propylcarbamimidothioate
SMILESCCC/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H18F2N2S/c1-2-11-21-17(20)22-16(12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-10,16H,2,11H2,1H3,(H2,20,21)
InChIKeyVQDJXMPFEKEDTI-UHFFFAOYSA-N
MW320.41 g/mol
LogP4.51
Rot. Bonds5

About bis(4-fluorophenyl)methyl N'-propylcarbamimidothioate

bis(4-fluorophenyl)methyl N'-propylcarbamimidothioate (PubChem CID 8775374) has the molecular formula C17H18F2N2S and a molecular weight of 320.41 g/mol. Its IUPAC name is bis(4-fluorophenyl)methyl N'-propylcarbamimidothioate.

Molecular Properties

Compound Namebis(4-fluorophenyl)methyl N'-propylcarbamimidothioate
PubChem CID8775374
Molecular FormulaC17H18F2N2S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Namebis(4-fluorophenyl)methyl N'-propylcarbamimidothioate
SMILESCCC/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H18F2N2S/c1-2-11-21-17(20)22-16(12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-10,16H,2,11H2,1H3,(H2,20,21)
InChIKeyVQDJXMPFEKEDTI-UHFFFAOYSA-N
XLogP4.51
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2-fluorophenyl)methyl N-cyano-N'-propan-2-ylcarbamimidothioate
CID 660679
4-fluorobenzyl N'-cyano-N-propan-2-ylcarbamimidothioate
CID 660446
2-[2-[(3-Fluorophenyl)methylsulfanyl]ethyl]guanidine
CID 168272797
methyl N-cyano-N'-[2-[(3-fluorophenyl)methylsulfanyl]ethyl]carbamimidothioate
CID 168296022
4-(3,4-Difluorophenyl)-6-phenyl-4 h-1,3-thiazin-2-amine
CID 129874407
methyl N-[bis(4-fluorophenyl)methyl]imidothiocarbamate
CID 6341940
Bis(4-fluorophenyl)methyl carbamimidothioate
CID 8830072
methyl N'-[3,3-bis(4-fluorophenyl)butyl]carbamimidothioate
CID 19861111
methyl N'-[3-(4-fluorophenyl)-3-phenylbutyl]carbamimidothioate
CID 19861131
[2-(2,3-Difluorophenyl)cyclohexen-1-yl]methyl carbamimidothioate
CID 57827156
(4R)-5-(3-fluorophenyl)-4-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 70299695
(4R)-5-(4-fluorophenyl)-4-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 70299762

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)methyl N'-propylcarbamimidothioate?
The IUPAC name of bis(4-fluorophenyl)methyl N'-propylcarbamimidothioate (CID 8775374) is bis(4-fluorophenyl)methyl N'-propylcarbamimidothioate.
What is the SMILES notation for bis(4-fluorophenyl)methyl N'-propylcarbamimidothioate?
The canonical SMILES for bis(4-fluorophenyl)methyl N'-propylcarbamimidothioate is CCC/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of bis(4-fluorophenyl)methyl N'-propylcarbamimidothioate?
The InChIKey is VQDJXMPFEKEDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2S/c1-2-11-21-17(20)22-16(12-3-7-14(18)8-4-12)13-5-9-15(19)10-6-13/h3-10,16H,2,11H2,1H3,(H2,20,21).
What are the key properties of bis(4-fluorophenyl)methyl N'-propylcarbamimidothioate?
bis(4-fluorophenyl)methyl N'-propylcarbamimidothioate has a molecular weight of 320.41 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)methyl N'-propylcarbamimidothioate is sourced from PubChem (CID 8775374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).