3-amino-3-(4-chlorophenyl)sulfanyl-1-(2,4-difluorophenyl)prop-2-en-1-one;hydrochloride

C15H11Cl2F2NOS — CID 66922576

IUPAC3-amino-3-(4-chlorophenyl)sulfanyl-1-(2,4-difluorophenyl)prop-2-en-1-one;hydrochloride
SMILESCl.NC(=CC(=O)c1ccc(F)cc1F)Sc1ccc(Cl)cc1
InChIInChI=1S/C15H10ClF2NOS.ClH/c16-9-1-4-11(5-2-9)21-15(19)8-14(20)12-6-3-10(17)7-13(12)18;/h1-8H,19H2;1H
InChIKeyTWOIVXRSTXAGRZ-UHFFFAOYSA-N
MW362.23 g/mol
LogP4.82
Rot. Bonds4

About 3-amino-3-(4-chlorophenyl)sulfanyl-1-(2,4-difluorophenyl)prop-2-en-1-one;hydrochloride

3-amino-3-(4-chlorophenyl)sulfanyl-1-(2,4-difluorophenyl)prop-2-en-1-one;hydrochloride (PubChem CID 66922576) has the molecular formula C15H11Cl2F2NOS and a molecular weight of 362.23 g/mol. Its IUPAC name is 3-amino-3-(4-chlorophenyl)sulfanyl-1-(2,4-difluorophenyl)prop-2-en-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-3-(4-chlorophenyl)sulfanyl-1-(2,4-difluorophenyl)prop-2-en-1-one;hydrochloride
PubChem CID66922576
Molecular FormulaC15H11Cl2F2NOS
Molecular Weight362.23 g/mol
Exact Mass360.99
IUPAC Name3-amino-3-(4-chlorophenyl)sulfanyl-1-(2,4-difluorophenyl)prop-2-en-1-one;hydrochloride
SMILESCl.NC(=CC(=O)c1ccc(F)cc1F)Sc1ccc(Cl)cc1
InChIInChI=1S/C15H10ClF2NOS.ClH/c16-9-1-4-11(5-2-9)21-15(19)8-14(20)12-6-3-10(17)7-13(12)18;/h1-8H,19H2;1H
InChIKeyTWOIVXRSTXAGRZ-UHFFFAOYSA-N
XLogP4.82
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,4-difluorobenzamide;dihydrochloride
CID 22032026
(E)-N-aminosulfanyl-3-(4-chlorophenyl)-2-(2,4-difluorophenyl)prop-2-enamide
CID 155177086
2,4-difluorobenzoic acid;2,5-difluorobenzoic acid
CID 161054103
(2,4-dichlorophenyl)-(2,4-difluorophenyl)methanone
CID 43159987
N'-(4-chlorobenzoyl)-2,4-difluorobenzohydrazide
CID 8961402
N-[4-[(4-chlorophenyl)sulfanylmethyl]phenyl]-2,4-difluorobenzamide
CID 3754740
(Z)-2-amino-3-aminosulfanyl-3-(4-chlorophenyl)sulfanyl-N-(3-fluorophenyl)prop-2-enamide
CID 166887253
carbamoyl 2,4-difluorobenzoate
CID 21202786
2-amino-3-(2,4-difluorophenyl)-3-oxopropanoic acid
CID 18700465
1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-one
CID 114885060
N-(diaminomethylidene)-2,5-difluorobenzamide
CID 84551330
(E)-5-(2,4-difluorophenyl)-3-methylidenehex-4-en-2-one
CID 166086953

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-chlorophenyl)sulfanyl-1-(2,4-difluorophenyl)prop-2-en-1-one;hydrochloride?
The IUPAC name of 3-amino-3-(4-chlorophenyl)sulfanyl-1-(2,4-difluorophenyl)prop-2-en-1-one;hydrochloride (CID 66922576) is 3-amino-3-(4-chlorophenyl)sulfanyl-1-(2,4-difluorophenyl)prop-2-en-1-one;hydrochloride.
What is the SMILES notation for 3-amino-3-(4-chlorophenyl)sulfanyl-1-(2,4-difluorophenyl)prop-2-en-1-one;hydrochloride?
The canonical SMILES for 3-amino-3-(4-chlorophenyl)sulfanyl-1-(2,4-difluorophenyl)prop-2-en-1-one;hydrochloride is Cl.NC(=CC(=O)c1ccc(F)cc1F)Sc1ccc(Cl)cc1.
What is the InChIKey of 3-amino-3-(4-chlorophenyl)sulfanyl-1-(2,4-difluorophenyl)prop-2-en-1-one;hydrochloride?
The InChIKey is TWOIVXRSTXAGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF2NOS.ClH/c16-9-1-4-11(5-2-9)21-15(19)8-14(20)12-6-3-10(17)7-13(12)18;/h1-8H,19H2;1H.
What are the key properties of 3-amino-3-(4-chlorophenyl)sulfanyl-1-(2,4-difluorophenyl)prop-2-en-1-one;hydrochloride?
3-amino-3-(4-chlorophenyl)sulfanyl-1-(2,4-difluorophenyl)prop-2-en-1-one;hydrochloride has a molecular weight of 362.23 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-chlorophenyl)sulfanyl-1-(2,4-difluorophenyl)prop-2-en-1-one;hydrochloride is sourced from PubChem (CID 66922576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).