N-butyl-2-(4-fluorophenyl)-3-phenylpropanethioamide

C19H22FNS — CID 101226123

IUPACN-butyl-2-(4-fluorophenyl)-3-phenylpropanethioamide
SMILESCCCCNC(=S)C(Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C19H22FNS/c1-2-3-13-21-19(22)18(14-15-7-5-4-6-8-15)16-9-11-17(20)12-10-16/h4-12,18H,2-3,13-14H2,1H3,(H,21,22)
InChIKeyTXSLIDKRNYKTNW-UHFFFAOYSA-N
MW315.46 g/mol
LogP4.87
Rot. Bonds7

About N-butyl-2-(4-fluorophenyl)-3-phenylpropanethioamide

N-butyl-2-(4-fluorophenyl)-3-phenylpropanethioamide (PubChem CID 101226123) has the molecular formula C19H22FNS and a molecular weight of 315.46 g/mol. Its IUPAC name is N-butyl-2-(4-fluorophenyl)-3-phenylpropanethioamide.

Molecular Properties

Compound NameN-butyl-2-(4-fluorophenyl)-3-phenylpropanethioamide
PubChem CID101226123
Molecular FormulaC19H22FNS
Molecular Weight315.46 g/mol
Exact Mass315.15
IUPAC NameN-butyl-2-(4-fluorophenyl)-3-phenylpropanethioamide
SMILESCCCCNC(=S)C(Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C19H22FNS/c1-2-3-13-21-19(22)18(14-15-7-5-4-6-8-15)16-9-11-17(20)12-10-16/h4-12,18H,2-3,13-14H2,1H3,(H,21,22)
InChIKeyTXSLIDKRNYKTNW-UHFFFAOYSA-N
XLogP4.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2,3-diphenylpropanethioamide
CID 101226122
N-butyl-2-methyl-3-phenylpropanamide
CID 70830385
N-butyl-2-(4-fluorophenyl)-3-methylbutanamide
CID 110316809
2-[(4-fluorophenyl)sulfonylamino]-N-heptyl-3-phenylpropanamide
CID 20967531
(3R)-4-(4-fluorophenyl)-3-phenylbutan-2-one
CID 129364574
(2S)-2-[3-(4-fluorophenyl)butanoylamino]-3-phenylpropanoic acid
CID 119366490
(2R)-3-(4-fluorophenyl)-2-phenylpropanoic acid
CID 795470
2-[benzyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152656
1,1-dibenzyl-3-butylthiourea
CID 3522415
1-(4-fluorophenyl)-3-pentylthiourea
CID 19650686
2-(4-ethylphenyl)-3-(4-fluorophenyl)propanoic acid
CID 82093362
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea
CID 142665779

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(4-fluorophenyl)-3-phenylpropanethioamide?
The IUPAC name of N-butyl-2-(4-fluorophenyl)-3-phenylpropanethioamide (CID 101226123) is N-butyl-2-(4-fluorophenyl)-3-phenylpropanethioamide.
What is the SMILES notation for N-butyl-2-(4-fluorophenyl)-3-phenylpropanethioamide?
The canonical SMILES for N-butyl-2-(4-fluorophenyl)-3-phenylpropanethioamide is CCCCNC(=S)C(Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N-butyl-2-(4-fluorophenyl)-3-phenylpropanethioamide?
The InChIKey is TXSLIDKRNYKTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNS/c1-2-3-13-21-19(22)18(14-15-7-5-4-6-8-15)16-9-11-17(20)12-10-16/h4-12,18H,2-3,13-14H2,1H3,(H,21,22).
What are the key properties of N-butyl-2-(4-fluorophenyl)-3-phenylpropanethioamide?
N-butyl-2-(4-fluorophenyl)-3-phenylpropanethioamide has a molecular weight of 315.46 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(4-fluorophenyl)-3-phenylpropanethioamide is sourced from PubChem (CID 101226123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).