N-[3-(7,8-dihydroquinolin-4-ylmethylcarbamothioylamino)propyl]-3-(2-fluorophenyl)prop-2-ynamide

C23H23FN4OS — CID 123371315

IUPACN-[3-(7,8-dihydroquinolin-4-ylmethylcarbamothioylamino)propyl]-3-(2-fluorophenyl)prop-2-ynamide
SMILESO=C(C#Cc1ccccc1F)NCCCNC(=S)NCc1ccnc2c1C=CCC2
InChIInChI=1S/C23H23FN4OS/c24-20-8-3-1-6-17(20)10-11-22(29)26-13-5-14-27-23(30)28-16-18-12-15-25-21-9-4-2-7-19(18)21/h1-3,6-8,12,15H,4-5,9,13-14,16H2,(H,26,29)(H2,27,28,30)
InChIKeyLSLIDSOCXLQNLE-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.70
Rot. Bonds6

About N-[3-(7,8-dihydroquinolin-4-ylmethylcarbamothioylamino)propyl]-3-(2-fluorophenyl)prop-2-ynamide

N-[3-(7,8-dihydroquinolin-4-ylmethylcarbamothioylamino)propyl]-3-(2-fluorophenyl)prop-2-ynamide (PubChem CID 123371315) has the molecular formula C23H23FN4OS and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[3-(7,8-dihydroquinolin-4-ylmethylcarbamothioylamino)propyl]-3-(2-fluorophenyl)prop-2-ynamide.

Molecular Properties

Compound NameN-[3-(7,8-dihydroquinolin-4-ylmethylcarbamothioylamino)propyl]-3-(2-fluorophenyl)prop-2-ynamide
PubChem CID123371315
Molecular FormulaC23H23FN4OS
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC NameN-[3-(7,8-dihydroquinolin-4-ylmethylcarbamothioylamino)propyl]-3-(2-fluorophenyl)prop-2-ynamide
SMILESO=C(C#Cc1ccccc1F)NCCCNC(=S)NCc1ccnc2c1C=CCC2
InChIInChI=1S/C23H23FN4OS/c24-20-8-3-1-6-17(20)10-11-22(29)26-13-5-14-27-23(30)28-16-18-12-15-25-21-9-4-2-7-19(18)21/h1-3,6-8,12,15H,4-5,9,13-14,16H2,(H,26,29)(H2,27,28,30)
InChIKeyLSLIDSOCXLQNLE-UHFFFAOYSA-N
XLogP2.70
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(7,8-dihydroquinolin-4-ylmethylcarbamothioylamino)propyl]-3-(2-fluorophenyl)prop-2-ynamide?
The IUPAC name of N-[3-(7,8-dihydroquinolin-4-ylmethylcarbamothioylamino)propyl]-3-(2-fluorophenyl)prop-2-ynamide (CID 123371315) is N-[3-(7,8-dihydroquinolin-4-ylmethylcarbamothioylamino)propyl]-3-(2-fluorophenyl)prop-2-ynamide.
What is the SMILES notation for N-[3-(7,8-dihydroquinolin-4-ylmethylcarbamothioylamino)propyl]-3-(2-fluorophenyl)prop-2-ynamide?
The canonical SMILES for N-[3-(7,8-dihydroquinolin-4-ylmethylcarbamothioylamino)propyl]-3-(2-fluorophenyl)prop-2-ynamide is O=C(C#Cc1ccccc1F)NCCCNC(=S)NCc1ccnc2c1C=CCC2.
What is the InChIKey of N-[3-(7,8-dihydroquinolin-4-ylmethylcarbamothioylamino)propyl]-3-(2-fluorophenyl)prop-2-ynamide?
The InChIKey is LSLIDSOCXLQNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4OS/c24-20-8-3-1-6-17(20)10-11-22(29)26-13-5-14-27-23(30)28-16-18-12-15-25-21-9-4-2-7-19(18)21/h1-3,6-8,12,15H,4-5,9,13-14,16H2,(H,26,29)(H2,27,28,30).
What are the key properties of N-[3-(7,8-dihydroquinolin-4-ylmethylcarbamothioylamino)propyl]-3-(2-fluorophenyl)prop-2-ynamide?
N-[3-(7,8-dihydroquinolin-4-ylmethylcarbamothioylamino)propyl]-3-(2-fluorophenyl)prop-2-ynamide has a molecular weight of 422.53 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(7,8-dihydroquinolin-4-ylmethylcarbamothioylamino)propyl]-3-(2-fluorophenyl)prop-2-ynamide is sourced from PubChem (CID 123371315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).