(Z)-2-amino-3-aminosulfanyl-3-(4-chlorophenyl)sulfanyl-N-(3-fluorophenyl)prop-2-enamide

C15H13ClFN3OS2 — CID 166887253

IUPAC(Z)-2-amino-3-aminosulfanyl-3-(4-chlorophenyl)sulfanyl-N-(3-fluorophenyl)prop-2-enamide
SMILESNS/C(Sc1ccc(Cl)cc1)=C(\N)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C15H13ClFN3OS2/c16-9-4-6-12(7-5-9)22-15(23-19)13(18)14(21)20-11-3-1-2-10(17)8-11/h1-8H,18-19H2,(H,20,21)/b15-13-
InChIKeyUTSZQAYMYQHKGC-SQFISAMPSA-N
MW369.87 g/mol
LogP3.94
Rot. Bonds5

About (Z)-2-amino-3-aminosulfanyl-3-(4-chlorophenyl)sulfanyl-N-(3-fluorophenyl)prop-2-enamide

(Z)-2-amino-3-aminosulfanyl-3-(4-chlorophenyl)sulfanyl-N-(3-fluorophenyl)prop-2-enamide (PubChem CID 166887253) has the molecular formula C15H13ClFN3OS2 and a molecular weight of 369.87 g/mol. Its IUPAC name is (Z)-2-amino-3-aminosulfanyl-3-(4-chlorophenyl)sulfanyl-N-(3-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-3-aminosulfanyl-3-(4-chlorophenyl)sulfanyl-N-(3-fluorophenyl)prop-2-enamide
PubChem CID166887253
Molecular FormulaC15H13ClFN3OS2
Molecular Weight369.87 g/mol
Exact Mass369.02
IUPAC Name(Z)-2-amino-3-aminosulfanyl-3-(4-chlorophenyl)sulfanyl-N-(3-fluorophenyl)prop-2-enamide
SMILESNS/C(Sc1ccc(Cl)cc1)=C(\N)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C15H13ClFN3OS2/c16-9-4-6-12(7-5-9)22-15(23-19)13(18)14(21)20-11-3-1-2-10(17)8-11/h1-8H,18-19H2,(H,20,21)/b15-13-
InChIKeyUTSZQAYMYQHKGC-SQFISAMPSA-N
XLogP3.94
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-(3-fluorophenyl)-2-oxoacetamide
CID 94286978
N-[(4-chlorophenyl)methyl]-N'-(3-fluorophenyl)oxamide
CID 2272581
N-[2-(4-chlorophenyl)ethyl]-N'-(3-fluorophenyl)oxamide
CID 7292818
N'-(4-amino-3-chlorophenyl)-N-(3-fluorophenyl)oxamide
CID 108516241
N'-(5-chloro-2-methylphenyl)-N-(3-fluorophenyl)oxamide
CID 108511843
N'-(2,6-difluorophenyl)-N-(3-fluorophenyl)oxamide
CID 108522116
1-(3-chloro-4-fluorophenyl)-3-(3-fluorophenyl)urea
CID 108893983
N'-(3-bromophenyl)-N-(3-fluorophenyl)oxamide
CID 108529598
4-chloro-N-[(2R)-1-(3-fluoroanilino)-4-methyl-1-oxopentan-2-yl]benzamide
CID 9412555
1-(3-amino-4-fluorophenyl)-3-(3-fluorophenyl)urea
CID 54910981
4-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbenzamide
CID 7719433
1-(2-carbamothioyl-5-chlorophenyl)-3-(3-fluorophenyl)urea
CID 64918096

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-aminosulfanyl-3-(4-chlorophenyl)sulfanyl-N-(3-fluorophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-amino-3-aminosulfanyl-3-(4-chlorophenyl)sulfanyl-N-(3-fluorophenyl)prop-2-enamide (CID 166887253) is (Z)-2-amino-3-aminosulfanyl-3-(4-chlorophenyl)sulfanyl-N-(3-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-amino-3-aminosulfanyl-3-(4-chlorophenyl)sulfanyl-N-(3-fluorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-amino-3-aminosulfanyl-3-(4-chlorophenyl)sulfanyl-N-(3-fluorophenyl)prop-2-enamide is NS/C(Sc1ccc(Cl)cc1)=C(\N)C(=O)Nc1cccc(F)c1.
What is the InChIKey of (Z)-2-amino-3-aminosulfanyl-3-(4-chlorophenyl)sulfanyl-N-(3-fluorophenyl)prop-2-enamide?
The InChIKey is UTSZQAYMYQHKGC-SQFISAMPSA-N. The full InChI is InChI=1S/C15H13ClFN3OS2/c16-9-4-6-12(7-5-9)22-15(23-19)13(18)14(21)20-11-3-1-2-10(17)8-11/h1-8H,18-19H2,(H,20,21)/b15-13-.
What are the key properties of (Z)-2-amino-3-aminosulfanyl-3-(4-chlorophenyl)sulfanyl-N-(3-fluorophenyl)prop-2-enamide?
(Z)-2-amino-3-aminosulfanyl-3-(4-chlorophenyl)sulfanyl-N-(3-fluorophenyl)prop-2-enamide has a molecular weight of 369.87 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-aminosulfanyl-3-(4-chlorophenyl)sulfanyl-N-(3-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 166887253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).